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IXS 2015 The 9th International Conference on Inelastic X-ray Scattering

November 22–26, 2015 National Synchrotron Radiation Research Center, Hsinchu, Taiwan

CONTENTS

Program……………………………………………………………………………... 1 Speakers’ Abstracts…………………………………………………………….. 7 Poster Abstracts………..……………………………………………………….. 57 List of Participants……………………………………………………………… 119 General Information…..………………………………………………………. 125 Sponsors………………………………………………………………….…………. 129

We gratefully acknowledge the support from the Ministry of Science and Technology (MOST) of Taiwan and International Union of Crystallography (IUCr).

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IXS 2015 The 9th International Conference on Inelastic X-ray Scattering

November 22–26, 2015 National Synchrotron Radiation Research Center, Hsinchu, Taiwan

COMMITTEES

Conference Chair Program Committee D.J. Huang NSRRC, Taiwan Y. Sakurai JASRI/SPring-8, Japan (Chair) P. Abbamonte UIUC, USA Conference Co-chair A. Baron RIKEN/SPring-8, Japan W.F. Pong Tamkang Univ., Taiwan U. Bergman SLAC, USA J.M. Chen NSRRC, Taiwan J. Duffy Univ. of Warwick, UK International Steering Committee G. Ghiringhelli Polytechnic Univ. of Milan, Italy A. Bansil Northeastern Univ., USA (Chair) P. Glatzel ESRF, France E. Alp APS, USA T. Gog APS, USA T. Devereaux SIMES/SLAC, USA F. de Groot Utrecht Univ., Netherlands K. Hämäläinen Univ. of Helsinki, Finland J.H. Guo Berkeley Lab, USA J. Hill BNL, USA Y. Harada Univ. of Tokyo, Japan D. J. Huang NSRRC, Taiwan J. Hill BNL, USA Z. Hussain Berkeley Lab, USA S. Huotari Univ. of Helsinki, Finland H. Kawata KEK, Japan K. Ishii JAEA/SPring-8, Japan M. Krisch ESRF, France Y.J. Kim Univ. of Toronto, Canada Y. Sakurai JASRI, Japan T.K. Lee Academia Sinica, Taiwan W. Schuelke TU Dortmund Univ., Germany G. Monaco Univ. of Trento, Italy C.Y. Mou NTHU, Taiwan J. Nordgren Uppsala Univ., Sweden Local Organizing Committee (Taiwan) W.F. Pong Tamkang Univ., Taiwan J.M. Chen NSRRC (Chair) J. Rehr Univ. of Washington, USA N. Hiraoka NSRRC (Co-chair) N. Rohringer MPSD, Germany K.D. Tsuei NSRRC (Co-chair) J.E. Rubensson Uppsala Univ., Sweden C.M. Cheng NSRRC J.P. Rueff SOLEIL, France J.W. Chiou NUK N. Saini Sapienza Univ., Italy C.H. Du TKU T. Schmitt PSI, Switzerland J.M. Lee NSRRC T. Tohyama Tokyo Univ. of Science, Japan J.Y. Lin NCTU K.D. Tsuei NSRRC, Taiwan P.H. Lin NSRRC J. van den Brink IFW Dresden, Germany J. Okamoto NSRRC M. van Veenendaal Northern Illinois Univ. USA W.B. Wu NSRRC H. Yavas DESY, Germany Stella Su NSRRC (Secretariat) K.J. Zhou DLS, UK

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IXS 2015 The 9th International Conference on Inelastic X-ray Scattering

November 22–26, 2015 National Synchrotron Radiation Research Center, Hsinchu, Taiwan

COMMITTEES

Conference Chair Program Committee D.J. Huang NSRRC, Taiwan Y. Sakurai JASRI/SPring-8, Japan (Chair) P. Abbamonte UIUC, USA Conference Co-chair A. Baron RIKEN/SPring-8, Japan W.F. Pong Tamkang Univ., Taiwan U. Bergman SLAC, USA J.M. Chen NSRRC, Taiwan J. Duffy Univ. of Warwick, UK International Steering Committee G. Ghiringhelli Polytechnic Univ. of Milan, Italy A. Bansil Northeastern Univ., USA (Chair) P. Glatzel ESRF, France E. Alp APS, USA T. Gog APS, USA T. Devereaux SIMES/SLAC, USA F. de Groot Utrecht Univ., Netherlands K. Hämäläinen Univ. of Helsinki, Finland J.H. Guo Berkeley Lab, USA J. Hill BNL, USA Y. Harada Univ. of Tokyo, Japan D. J. Huang NSRRC, Taiwan J. Hill BNL, USA Z. Hussain Berkeley Lab, USA S. Huotari Univ. of Helsinki, Finland H. Kawata KEK, Japan K. Ishii JAEA/SPring-8, Japan M. Krisch ESRF, France Y.J. Kim Univ. of Toronto, Canada Y. Sakurai JASRI, Japan T.K. Lee Academia Sinica, Taiwan W. Schuelke TU Dortmund Univ., Germany G. Monaco Univ. of Trento, Italy C.Y. Mou NTHU, Taiwan J. Nordgren Uppsala Univ., Sweden Local Organizing Committee (Taiwan) W.F. Pong Tamkang Univ., Taiwan J.M. Chen NSRRC (Chair) J. Rehr Univ. of Washington, USA N. Hiraoka NSRRC (Co-chair) N. Rohringer MPSD, Germany K.D. Tsuei NSRRC (Co-chair) J.E. Rubensson Uppsala Univ., Sweden C.M. Cheng NSRRC J.P. Rueff SOLEIL, France J.W. Chiou NUK N. Saini Sapienza Univ., Italy C.H. Du TKU T. Schmitt PSI, Switzerland J.M. Lee NSRRC T. Tohyama Tokyo Univ. of Science, Japan J.Y. Lin NCTU K.D. Tsuei NSRRC, Taiwan P.H. Lin NSRRC J. van den Brink IFW Dresden, Germany J. Okamoto NSRRC M. van Veenendaal Northern Illinois Univ. USA W.B. Wu NSRRC H. Yavas DESY, Germany Stella Su NSRRC (Secretariat) K.J. Zhou DLS, UK

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Program Sunday, November 22nd 08:00-08:30 Registration/Sign-in

08:30-08:40 Opening

【Overview】 Session Chair: A. Bansil (Northeastern Univ., USA)

08:40-09:20 S1 Magnetic and Orbital RIXS - an overview

J. van den Brink (IFW Dresden ITF, Germany)

【HX I: RIXS/NIXS】 Session Chair: A. Bansil (Northeastern Univ., USA)

09:20-10:00 S2 IXS/RIXS Studies under Extreme Conditions at the GALAXIES Beamline, Synchrotron SOLEIL

J.P. Rueff (SOLEIL, France)

10:00-10:30 Break

【HX I: RIXS/NIXS】 Session Chair: W. Caliebe (DESY, Germany)

10:30-10:55 S3 Magnetic and Orbital Excitations in Thin Film A2IrO4 Probed by Hard X-ray RIXS

P. Clancy (Univ. of Toronto, Canada)

10:55-11:20 S4 Dynamics of Bulk Electron-doped Sr2IrO4

H. Gretarsson (MPI FKF, Germany)

11:20-11:45 S5 Soft Branches, Central Peak, and Strong Isotropic Negative Thermal Expansion in a

Perovskite Material

J. Hancock (Univ. of Connecticut, USA)

11:45-12:10 S6 ID20 Beam Line at ESRF: RIXS Applications to Spin-orbit Mott Insulators

M. Moretti (ESRF, France)

12:10-12:35 S7 The Borrmann Effect in Resonant X-ray Emission Spectroscopy: towards Quadrupolar

Brilliance

S. Huotari (Univ. of Helsinki, Finland)

12:35-14:30 Poster Session Lunch (D101)

【HX II: meV & Compton】 Session Chair: Y. Sakurai (JASRI/SPring-8, Japan)

14:30-15:10 S8 Phonons and Electrons in YBa2Cu3O7- via Non-resonant Inelastic X-ray Scattering

A. Baron (RIKEN/SPring-8, Japan)

15:10-15:35 S9 Interplay between Superconductivity and CDW in Cuprates and Dichalcogenides form IXS

M. Le Tacon (MPI FKF, Germany)

15:35-16:00 S10 Role of Disorder in Thermodynamics and Atomic Dynamics of Glasses

A. Chumakov (ESRF, France)

16:00-16:30 Break

【HX II: meV & Compton】 Session Chair: S. Dugdale (Univ. of Bristol, UK)

16:30-16:55 S11 Towards 0.1-meV-Resolution Inelastic X-ray Scattering

Y. Shvyd'ko (ANL, USA)

16:55-17:20 S12 Spin and Orbital Magnetization in the Ferromagnetic Superconductor UCoGe

J. Duffy (Univ. of Warwick, UK)

17:20-17:45 S13 The Ultrahigh Resolution Inelastic X-ray Scattering (IXS) Beamline at NSLS-II and

Opportunities for the Study of Fast Dynamics in Mesoscale

Y. Cai (NSLS-II/BNL, USA)

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Program Sunday, November 22nd 08:00-08:30 Registration/Sign-in

08:30-08:40 Opening

【Overview】 Session Chair: A. Bansil (Northeastern Univ., USA)

08:40-09:20 S1 Magnetic and Orbital RIXS - an overview

J. van den Brink (IFW Dresden ITF, Germany)

【HX I: RIXS/NIXS】 Session Chair: A. Bansil (Northeastern Univ., USA)

09:20-10:00 S2 IXS/RIXS Studies under Extreme Conditions at the GALAXIES Beamline, Synchrotron SOLEIL

J.P. Rueff (SOLEIL, France)

10:00-10:30 Break

【HX I: RIXS/NIXS】 Session Chair: W. Caliebe (DESY, Germany)

10:30-10:55 S3 Magnetic and Orbital Excitations in Thin Film A2IrO4 Probed by Hard X-ray RIXS

P. Clancy (Univ. of Toronto, Canada)

10:55-11:20 S4 Dynamics of Bulk Electron-doped Sr2IrO4

H. Gretarsson (MPI FKF, Germany)

11:20-11:45 S5 Soft Branches, Central Peak, and Strong Isotropic Negative Thermal Expansion in a

Perovskite Material

J. Hancock (Univ. of Connecticut, USA)

11:45-12:10 S6 ID20 Beam Line at ESRF: RIXS Applications to Spin-orbit Mott Insulators

M. Moretti (ESRF, France)

12:10-12:35 S7 The Borrmann Effect in Resonant X-ray Emission Spectroscopy: towards Quadrupolar

Brilliance

S. Huotari (Univ. of Helsinki, Finland)

12:35-14:30 Poster Session Lunch (D101)

【HX II: meV & Compton】 Session Chair: Y. Sakurai (JASRI/SPring-8, Japan)

14:30-15:10 S8 Phonons and Electrons in YBa2Cu3O7- via Non-resonant Inelastic X-ray Scattering

A. Baron (RIKEN/SPring-8, Japan)

15:10-15:35 S9 Interplay between Superconductivity and CDW in Cuprates and Dichalcogenides form IXS

M. Le Tacon (MPI FKF, Germany)

15:35-16:00 S10 Role of Disorder in Thermodynamics and Atomic Dynamics of Glasses

A. Chumakov (ESRF, France)

16:00-16:30 Break

【HX II: meV & Compton】 Session Chair: S. Dugdale (Univ. of Bristol, UK)

16:30-16:55 S11 Towards 0.1-meV-Resolution Inelastic X-ray Scattering

Y. Shvyd'ko (ANL, USA)

16:55-17:20 S12 Spin and Orbital Magnetization in the Ferromagnetic Superconductor UCoGe

J. Duffy (Univ. of Warwick, UK)

17:20-17:45 S13 The Ultrahigh Resolution Inelastic X-ray Scattering (IXS) Beamline at NSLS-II and

Opportunities for the Study of Fast Dynamics in Mesoscale

Y. Cai (NSLS-II/BNL, USA)

17:45-18:10 S14 Approaching meV Resolution RIXS Instrument in the Hard X-ray Regime

H. Yavas (DESY, Germany)

18:10~ Reception (cafeteria)

Monday, November 23rd 【SX】 Session Chair: G. Ghiringehlli (Polytechnic Univ. of Milan, Italy)

08:30-09:10 M1 Case Studies of Elementary Excitations in Cuprates using Soft X-Ray RIXS

W.S. Lee (SLAC, USA)

09:10-09:35 M2 Magnons in an Edge-sharing 2D Cooperate: Tetragonal CuO

M. Grioni (EPFL, Switzerland)

09:35-10:00 M3 The Microscopic Structure of Charge Order in Cuprates

R. Comin (Univ. of Toronto, Canada)

10:00-10:30 Group Photo & Break

【SX】 Session Chair: J.H. Guo (Berkeley Lab, USA)

10:30-10:55 M4 Spin and Charge Excitations in Doped Cuprates

K. Ishii (Japan Atomic Energy Agency, Japan)

10:55-11:20 M5 Ultrafast Dimensionality-dependent Dynamics of Magnetic Correlations in Photo-doped

Sr2IrO4

M. Dean (BNL, USA)

11:20-11:45 M6 Revealing the Electronic Ground State of ReNiO3 Combining High-resolution Ni-L3 X-ray

Absorption and Resonant Inelastic X-ray Scattering

V. Bisogni (BNL, USA)

11:45-12:10 M7 Occupied Density of States from Single Shot Two-color Measurements

M. Beye (HZB, Germany)

12:10-12:25 Sponsor Presentation Session Chair: J.M. Chen (NSRRC, Taiwan)

12:25-14:30 Poster Session Lunch (D101) IXS Executive Meeting (D251)

【Theory】 Session Chair: C.Y. Mou (NTHU, Taiwan)

14:30-15:10 M8 On the Theory of Resonant Inelastic X-ray Scattering in Correlated Materials

T. Devereaux (SLAC, USA)

15:10-15:35 M9 Photoinduced Ultrafast Charge-order Melting: Charge-order Inversion and Non-thermal

Effects

M. van Veenendaal (Northern Illinois Univ., USA)

15:35-16:00 M10 Charge Transfer and Orbital Excitations in RIXS

K. Wohlfeld (Univ. of Warsaw, Poland)

16:00-16:30 Break

【Theory】 Session Chair: H.C. Hsueh (TKU, Taiwan)

16:30-16:55 M11 Collective Excitations Probed by L-edge RIXS in Iridium Compounds

J. Igarashi (Ibaraki Univ., Japan)

16:55-17:20 M12 Magnetic Circular Dichroism of Hard X-ray Non-resonant Raman Scattering at Transition

Metal L-edges

M. Takahashi (Gunma Univ., Japan)

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17:20-17:45 M13 Enhanced Charge Excitations in Electron-doped Cuprates by Resonant Inelastic X-ray

Scattering

T. Tohyama (Tokyo Univ. of Science, Japan)

Tuesday, November 24th 【Multi Techniques】 Session Chair: C.H. Du (TKU, Taiwan)

08:30-09:10 T1 TBD

B. Keimer (MPI FKF, Germany)

09:10-09:35 T2 X-ray and Neutron Scattering Studies of Lattice Dynamics Near the Metal-Insulator

Transition in VO2

J. Budai (ORNL, USA)

09:35-10:00 T3 Different Electronic and Magnetic Phases in Iron-based Chalcogenide Superconductors

N. L. Saini (Sapienza Univ. of Rome, Italy)

10:00-10:30 Break

【XFEL】 Session Chair: K.D. Tsuei (NSRRC, Taiwan)

10:30-11:10 T4 X-ray Emission Spectroscopy in Transition Metal Systems using an X-ray Free Electron Laser

Uwe Bergmann (SLAC, USA)

11:10-11:35 T5 Orbital-specific Mapping of Chemical Dynamics with X-rays

P. Wernet (HZB, Germany)

11:35-12:00 T6 Ultrafast Dynamics in Light-excited Transition Metal Complexes Revealed with Hard X-ray

Spectroscopy

G. Vankó (Hungarian Academy of Sciences, Hungary)

12:00-13:00 Lunch (cafeteria)

13:00-14:30 TPS Tour (meet at Gate 5)

【SX Experiment Frontier】 Session Chair: W.F. Pong (TKU, Taiwan)

14:30-15:10 T7 High Resolution Soft-RIXS: Recent Achievements and Future Challenges

G. Ghiringhelli (Polytechnic Univ. of Milan, Italy)

15:10-15:35 T8 Instrumental Upgrades of the RIXS Station at the ADRESS Beamline of the Swiss Light Source

T. Schmitt (PSI, Switzerland)

15:35-16:00 T9 A New Beamline for Soft X-ray Resonant Inelastic X-ray Scattering at the ESRF

N. Brookes (ESRF, France)

16:00-16:30 Break

【SX Experiment Frontier】 Session Chair: J.Y. Lin (NCTU, Taiwan)

16:30-16:55 T10 High-Resolution Soft X-ray RIXS Using Active Gratings and Energy Compensation

W.B. Wu (NSRRC, Taiwan)

16:55-17:20 T11 Towards 10-meV Resolved Resonant Inelastic Soft X-ray Scattering at NSLS-II

I. Jarrige (NSLS-II/BNL, USA)

17:20-17:45 T12 Beamline I21 – Resonant Inelastic X-ray Scattering (RIXS) at Diamond Light

K.J. Zhou (DLS, UK)

18:00-18:30 Bus to Banquet

18:30~ Banquet (Ambassador Hotel)

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17:20-17:45 M13 Enhanced Charge Excitations in Electron-doped Cuprates by Resonant Inelastic X-ray

Scattering

T. Tohyama (Tokyo Univ. of Science, Japan)

Tuesday, November 24th 【Multi Techniques】 Session Chair: C.H. Du (TKU, Taiwan)

08:30-09:10 T1 TBD

B. Keimer (MPI FKF, Germany)

09:10-09:35 T2 X-ray and Neutron Scattering Studies of Lattice Dynamics Near the Metal-Insulator

Transition in VO2

J. Budai (ORNL, USA)

09:35-10:00 T3 Different Electronic and Magnetic Phases in Iron-based Chalcogenide Superconductors

N. L. Saini (Sapienza Univ. of Rome, Italy)

10:00-10:30 Break

【XFEL】 Session Chair: K.D. Tsuei (NSRRC, Taiwan)

10:30-11:10 T4 X-ray Emission Spectroscopy in Transition Metal Systems using an X-ray Free Electron Laser

Uwe Bergmann (SLAC, USA)

11:10-11:35 T5 Orbital-specific Mapping of Chemical Dynamics with X-rays

P. Wernet (HZB, Germany)

11:35-12:00 T6 Ultrafast Dynamics in Light-excited Transition Metal Complexes Revealed with Hard X-ray

Spectroscopy

G. Vankó (Hungarian Academy of Sciences, Hungary)

12:00-13:00 Lunch (cafeteria)

13:00-14:30 TPS Tour (meet at Gate 5)

【SX Experiment Frontier】 Session Chair: W.F. Pong (TKU, Taiwan)

14:30-15:10 T7 High Resolution Soft-RIXS: Recent Achievements and Future Challenges

G. Ghiringhellie (Polytechnic Univ. of Milan, Italy)

15:10-15:35 T8 Instrumental Upgrades of the RIXS Station at the ADRESS Beamline of the Swiss Light Source

T. Schmitt (PSI, Switzerland)

15:35-16:00 T9 A New Beamline for Soft X-ray Resonant Inelastic X-ray Scattering at the ESRF

N. Brookes (ESRF, France)

16:00-16:30 Break

【SX Experiment Frontier】 Session Chair: J.Y. Lin (NCTU, Taiwan)

16:30-16:55 T10 High-Resolution Soft X-ray RIXS Using Active Gratings and Energy Compensation

W.B. Wu (NSRRC, Taiwan)

16:55-17:20 T11 Towards 10-meV Resolved Resonant Inelastic Soft X-ray Scattering at NSLS-II

I. Jarrige (NSLS-II/BNL, USA)

17:20-17:45 T12 Beamline I21 – Resonant Inelastic X-ray Scattering (RIXS) at Diamond Light

K.J. Zhou (DLS, UK)

18:00-18:30 Bus to Banquet

18:30~ Banquet (Ambassador Hotel)

Wednesday, November 25th 【Focused Topic I: Energy Materials & Related】 Session Chair: T.K. Sham (Univ. of W. Ontario, Canada)

08:30-09:10 W1 Resonant Inelastic X-ray Scattering of Transition Metal Oxides

F. de Groot (Utrecht Univ., Netherlands )

09:10-09:35 W2 In-situ/Operando Soft X-Ray Spectroscopy of Catalytic and Electrochemical Reactions

J.H. Guo (Berkeley Lab, USA)

09:35-10:00 W3 X-ray Spectroscopic Studies of Materials for Energy Applications

B. Barbiellini (Northeastern Univ., USA)

10:00-10:30 Break

【Focused Topic I: Energy Materials & Related】 Session Chair: Uwe Bergmann (SLAC, USA)

10:30-10:55 W4 In Situ and Operando Soft X-ray Emission Spectroscopy of Non-Pt Fuel Cell Catalysts

H. Niwa (The Univ. of Tokyo, Japan)

10:55-11:20 W5 Redox Reactions Followed by RIXS

P. Glatzel (ESRF, France)

11:20-11:45 W6 Ground State Potential Energy Surfaces and Femtosecond Dynamics around Selected Atoms

from Resonant Inelastic X-ray Scattering

A. Pietzsch (HZB, Germany)

11:45-14:30 Lunch (cafeteria)

【Focused Topic II: Extreme Conditions】 Session Chair: Y. Ding (HPSTAR, China)

14:30-15:10 W7 Inelastic X-ray Scattering under Extreme Pressures

H.K. Mao (Carnegie Institution of Washington, USA)

15:10-15:35 W8 In Situ Characterization of the Local Coordination, Oxidation, and Spin State of Earth

Materials at Pressure and Temperature

C. Sternemann (Technical Univ. of Dortmund, Germany)

15:35-16:00 W9 A Bent Laue Spectrometer for X-ray Raman and Compton Scattering Studies

N. Hiraoka (NSRRC, Taiwan)

16:00-16:30 Break

【Poster Talks】 Session Chair: N. Hiraoka (NSRRC, Taiwan)

16:30-16:45 Poster Talk 1

16:45-17:00 Poster Talk 2

17:00-17:15 Poster Talk 3

【Summary】 Session Chair: D.J. Huang (NSRRC, Taiwan)

17:15-17:55 W10 Conference Summary

A. Bansil (Northeastern Univ., USA)

17:55-18:15 Closing

Thursday, November 26th 07:30~ Excursion

6

7

Speakers’ Abstracts

8

9

Overview S1

Magnetic and Orbital RIXS - an overview

Jeroen van den Brink∗1

1Institute for Theoretical Solid State Physics, IFW Dresden, Germany

Resonant Inelastic X-ray Scattering (RIXS) provides direct access to elementary charge, spin andorbital excitations in complex oxides. As a technique it has made tremendous progress with the adventhigh-brilliance synchrotron X-ray sources. From the theoretical perspective the fundamental question isto precisely which low-energy correlation functions RIXS is sensitive, and to what extend. Dependingon the experimental RIXS setup, the measured charge dynamics can include charge-transfer, phonon, d-dand orbital excitations. This talk presents an overview of the recent developments of RIXS as a probe ofspin and orbital dynamics and the combined magnetic and orbital modes as they emerge in for instancestrongly spin-orbit coupled iridium-oxides.

∗Corresponding author: j.van.den.brink@ifw-dresden.de

10

HX I:RIXS/NIXS S2

IXS / RIXS studies under extreme conditions at the GALAXIES beamline,Synchrotron SOLEIL

J.-P. Rueff∗1

1Synchrotron SOLEIL

The GALAXIES beamline is a newly commissioned beamline at Synchrotron SOLEIL dedicatedto inelastic x-ray scattering and photoemission spectroscopy in the 2-12 keV energy range [1]. I willreview the recent activities at the IXS / RIXS end-station with a focus on materials at exreme conditions,including Fe superconductors [2], heavy fermions, minerals [3] and glasses [4].

References[1] J.-P. Rueff, J. M. Ablett, D. Ceolin, D. Prieur, Th. Moreno, V. Baledent, B. Lassalle, J. E. Rault, M.

Simon, and A. Shukla, The GALAXIES Beamline at SOLEIL Synchrotron: Inelastic X-ray Scatteringand Photoelectron Spectroscopy in the Hard X-ray Range, J. Synchrotron Rad. 22 (2015), 175.

[2] V. Baledent, F. Rullier-Albenque, D. Colson, J. M. Ablett, and J.-P. Rueff, Electronic Properties ofBaFe2As2 upon Doping and Pressure: The Prominent Role of the As p Orbitals, Phys. Rev. Lett. 114(2015), 177001.

[3] S. M. Dorfman, J. Badro, J.-P. Rueff, Y. Xiao, P. Chow, and P. Gillet, Composition dependence ofspin transition in (mg,fe)sio3 bridgmanite, American Mineralogist 100 (2015), 2246.

[4] G. Lelong, G. Radtke, L. Cormier, H. Bricha, J.-P. Rueff, J. M. Ablett, D. Cabaret, F. Gelebart, andAbhay Shukla, Detecting non-bridging oxygens: Non-resonant inelastic x-ray scattering in crystallinelithium borates, Inorganic Chemistry 53 (2014), no. 20, 10903 – 10908.

∗Corresponding author: jean-pascal.rueff@synchrotron-soleil.fr

11

HX I:RIXS/NIXS S2

IXS / RIXS studies under extreme conditions at the GALAXIES beamline,Synchrotron SOLEIL

J.-P. Rueff∗1

1Synchrotron SOLEIL

The GALAXIES beamline is a newly commissioned beamline at Synchrotron SOLEIL dedicatedto inelastic x-ray scattering and photoemission spectroscopy in the 2-12 keV energy range [1]. I willreview the recent activities at the IXS / RIXS end-station with a focus on materials at exreme conditions,including Fe superconductors [2], heavy fermions, minerals [3] and glasses [4].

References[1] J.-P. Rueff, J. M. Ablett, D. Ceolin, D. Prieur, Th. Moreno, V. Baledent, B. Lassalle, J. E. Rault, M.

Simon, and A. Shukla, The GALAXIES Beamline at SOLEIL Synchrotron: Inelastic X-ray Scatteringand Photoelectron Spectroscopy in the Hard X-ray Range, J. Synchrotron Rad. 22 (2015), 175.

[2] V. Baledent, F. Rullier-Albenque, D. Colson, J. M. Ablett, and J.-P. Rueff, Electronic Properties ofBaFe2As2 upon Doping and Pressure: The Prominent Role of the As p Orbitals, Phys. Rev. Lett. 114(2015), 177001.

[3] S. M. Dorfman, J. Badro, J.-P. Rueff, Y. Xiao, P. Chow, and P. Gillet, Composition dependence ofspin transition in (mg,fe)sio3 bridgmanite, American Mineralogist 100 (2015), 2246.

[4] G. Lelong, G. Radtke, L. Cormier, H. Bricha, J.-P. Rueff, J. M. Ablett, D. Cabaret, F. Gelebart, andAbhay Shukla, Detecting non-bridging oxygens: Non-resonant inelastic x-ray scattering in crystallinelithium borates, Inorganic Chemistry 53 (2014), no. 20, 10903 – 10908.

∗Corresponding author: jean-pascal.rueff@synchrotron-soleil.fr

HX I:RIXS/NIXS S3

Magnetic and Orbital Excitations in Thin Film A2IrO4 Probed by HardX-ray RIXS

J.P. Clancy∗1, H. Gretarsson1, A. Lupascu1, J.A. Sears1, Z. Nie1, M.H. Upton2, J. Kim2,D. Casa2, T. Gog2, A.H. Said2, Z. Islam2, M. Uchida3, D.G. Schlom3, K.M. Shen3, J. Nichols4,J. Terzic4, S.S.A. Seo4, G. Cao4, V.M. Katukuri5, H. Stoll6, L. Hozoi5, J. van den Brink5, and

Y.-J. Kim1

1University of Toronto2Argonne National Laboratory

3Cornell University4University of Kentucky

5IFW Dresden6University of Stuttgart

The layered perovskite iridates A2IrO4 (A = Sr or Ba) are prototypical spin-orbital Mott insulators,displaying a novel jeff = 1/2 ground state driven by strong 5d spin-orbit coupling effects. Efforts to under-stand, and ultimately control, this spin-orbit-induced ground state have led to a surge of interest in thinfilm iridates, which offer unique opportunities for tuning electronic and magnetic properties via epitaxialstrain. We have performed high resolution Ir L3-edge resonant inelastic x-ray scattering (RIXS) mea-surements on epitaxial thin film samples of Sr2IrO4 and Ba2IrO4. By measuring films grown on a varietyof different substrates (PSO, GSO, STO, and LSAT) we are able to investigate the impact of tensile andcompressive strain on the characteristic excitations of these materials. Unlike other perturbations, suchas doping or applied magnetic field, we find that epitaxial strain does not affect the magnetic structureof A2IrO4. However, it does have a significant impact on the magnetic energy scales of the system, al-tering the dispersion of the low-lying magnetic and orbital excitations, and providing a means of tuningboth the magnetic ordering temperature (TN) and the strength of the magnetic exchange interactions (J).These results demonstrate that hard x-ray RIXS can be used to perform detailed magnetic dispersionmeasurements on thin film samples of 13 nm (∼5 unit cells) or less.

∗Corresponding author: pclancy@physics.utoronto.ca

12

HX I:RIXS/NIXS S4

Dynamics of bulk electron-doped Sr2IrO4

H. Gretarsson1, J. Porras1, J. Bertinshaw1, C. Dietl1, A. Al-Zein2, M. Moretti Sala2,M. Krisch2, N. H. Sung1, B. Keimer1, and B. J. Kim∗1

1Max Planck Institute for Solid State Research2European Synchrotron Radiation Facility

In this talk I will discuss our recent progress in investigating the low-energy excitations in parentand bulk electron doped Sr2IrO4 using Ir L3-edge RIXS. Surface electron doped Sr2IrO4 has recently at-tracted attention as the two salient features of the cuprates fermiology, Fermi arcs evolving into a d-wavegap at lower temperatures, have been observed in ARPES [1, 2] and STM [3] measurements, indicatingd-wave superconductivity. However, these encouraging results have not yet materialized in bulk dopedsamples (e.g. substitution of Sr by La), possibly due to the dopant distortion suppressing the coherentmotion of doped electrons and/or lack of carriers [4, 5]. In this context, it is important to gain insightinto how bulk electron doping alters the properties of Sr2IrO4. We have used complimentary Ramanscattering measurements to carefully select high-quality single crystals of Sr2-xLaxIrO4 (0<x<0.08) forour RIXS measurements, spanning similar doping range as in Ref. 1. We find that increasing the Lacontent results in (i) a sharp transition from a long- to a short-range magnetic order, (ii) followed by acollapse of a magnon gap, and (iii) a sizable reduction of magnon lifetime. Furthermore, unlike in thecase of Rh-doped Sr2IrO4 (hole-doped) [6] the magnon dispersion is unchanged and persistent collectivespin-flip excitation (paramagnons) are observed, resembling results in hole-doped cuprates (LSCO andYBCO) [7, 8]. Additionally, a resonant phonon feature is observed in all samples, indicating substantialelectron-phonon coupling in Sr2IrO4.

References[1] Y.K. Kim, et al. Science 345, 187-190 (2014)

[2] Y. K. Kim, et al. arXiv:1506.06639v1 (2015)

[3] Y. J. Yan, et al. arXiv:1506.06557v1 (2015)

[4] A. de la Torre, et al. arXiv:1506.00616v1 (2015)

[5] Veronique Brouet, et al. arXiv:1503.08120v1 (2015)

[6] J. P. Clancy, et al. Presented at APS March Meeting (2013)

[7] M. P. M. Dean et al. Nature Mat. 12, 1019-1023 (2013)

[8] M. Le Tacon, et al. Nature Phys. 7, 725-730 (2011)

∗Corresponding author: bjkim@fkf.mpg.de

13

HX I:RIXS/NIXS S4

Dynamics of bulk electron-doped Sr2IrO4

H. Gretarsson1, J. Porras1, J. Bertinshaw1, C. Dietl1, A. Al-Zein2, M. Moretti Sala2,M. Krisch2, N. H. Sung1, B. Keimer1, and B. J. Kim∗1

1Max Planck Institute for Solid State Research2European Synchrotron Radiation Facility

In this talk I will discuss our recent progress in investigating the low-energy excitations in parentand bulk electron doped Sr2IrO4 using Ir L3-edge RIXS. Surface electron doped Sr2IrO4 has recently at-tracted attention as the two salient features of the cuprates fermiology, Fermi arcs evolving into a d-wavegap at lower temperatures, have been observed in ARPES [1, 2] and STM [3] measurements, indicatingd-wave superconductivity. However, these encouraging results have not yet materialized in bulk dopedsamples (e.g. substitution of Sr by La), possibly due to the dopant distortion suppressing the coherentmotion of doped electrons and/or lack of carriers [4, 5]. In this context, it is important to gain insightinto how bulk electron doping alters the properties of Sr2IrO4. We have used complimentary Ramanscattering measurements to carefully select high-quality single crystals of Sr2-xLaxIrO4 (0<x<0.08) forour RIXS measurements, spanning similar doping range as in Ref. 1. We find that increasing the Lacontent results in (i) a sharp transition from a long- to a short-range magnetic order, (ii) followed by acollapse of a magnon gap, and (iii) a sizable reduction of magnon lifetime. Furthermore, unlike in thecase of Rh-doped Sr2IrO4 (hole-doped) [6] the magnon dispersion is unchanged and persistent collectivespin-flip excitation (paramagnons) are observed, resembling results in hole-doped cuprates (LSCO andYBCO) [7, 8]. Additionally, a resonant phonon feature is observed in all samples, indicating substantialelectron-phonon coupling in Sr2IrO4.

References[1] Y.K. Kim, et al. Science 345, 187-190 (2014)

[2] Y. K. Kim, et al. arXiv:1506.06639v1 (2015)

[3] Y. J. Yan, et al. arXiv:1506.06557v1 (2015)

[4] A. de la Torre, et al. arXiv:1506.00616v1 (2015)

[5] Veronique Brouet, et al. arXiv:1503.08120v1 (2015)

[6] J. P. Clancy, et al. Presented at APS March Meeting (2013)

[7] M. P. M. Dean et al. Nature Mat. 12, 1019-1023 (2013)

[8] M. Le Tacon, et al. Nature Phys. 7, 725-730 (2011)

∗Corresponding author: bjkim@fkf.mpg.de

HX I:RIXS/NIXS S5

Soft branches, central peak, and strong isotropic negative thermalexpansion in a perovskite material

Jason N. Hancock∗1

1University of Connecticut

Large, isotropic negative thermal expansion is known to exist in only a handful of materials, begin-ning with the discovery of ZrW2O8 in the 1990s. In 2010, perovskite fluoride ScF3 was discovered tohave a similarly profound negative thermal expansion (NTE) effect, shrinking in response to heat overa 1000 K temperature window with a linear thermal expansion coefficient lower than -10-5/K. Anothercurious property of this material is the structural stability – ScF3 retains a simple cubic structure and fouratom unit cell from cryogenic temperature to its high melting point of 1800 K.

We present a high energy resolution inelastic X-ray scattering study of single crystalline ScF3 inorder to examine the anharmonic phonon dynamics that underpin the NTE behavior. Surprisingly, wefind that an entire optical mode branch circumscribing the Brillouin zone boundary softens to nearly zerofrequency as the temperature T approaches T=0. ScF3 at T=0 thus sits in extreme proximity to a quantumphase transition. We interpret this result in the context of better studied trifluorides and examine in detailthe disorder phase diagram. In addition, concomitant with softening of the optic branch, a “quantumcentral peak” emerges and strengthens for T<100 K, which appears to steal and exhaust spectral weightfrom the optic mode. These extraordinary observations give insight into the central peak phenomena andmay have implications to other perovskite-structured materials.

∗Corresponding author: jason.hancock@uconn.edu

14

HX I:RIXS/NIXS S6

ID20 beam line at ESRF: RIXS applications to spin-orbit Mott insulators

M. Moretti Sala∗1, A. Al-Zein1, C. Henriquet1, K. Martel1, L. Simonelli1,3,R. Verbeni1, G. Monaco1,2, and M. Krisch1

1European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble Cedex, France2Dipartimento di Fisica, Università di Trento, via Sommarive 14, 38123 Povo (TN), Italy

3CELLS-ALBA Synchrotron Radiation Facility, Carretera BP 1413, km 3.3 08290 Cerdanyoladel Valles, Barcelona, Spain

In the frame of the ESRF Upgrade Phase I, the UPBL06 project aimed at the construction of astate-of-the-art hard inelastic x-ray scattering (IXS) beam line on undulator port ID20. The beam line isoperational since October 2013, and is fully dedicated to the study of electronic and magnetic excitationsin condensed matter. Scientific goals comprise the investigation of strongly correlated electron systems,functional materials, and chemical reactions in liquids and gases. The beam line hosts two spectrometers:one dedicated to resonant IXS studies and one optimized for investigations by x-ray Raman scattering(XRS). We will briefly outline the optical concept of the beam line, present the key characteristics of thetwo spectrometers, and illustrate the current capabilities by the most challenging experiments recentlyperformed on the instruments. In particular, we will present RIXS applications to iridates, so-calledspin-orbit Mott insulators which recently attracted a lot of attention because of their intriguing physicalproperties [1] and similarities to cuprates [2]. Specifically, I will show how RIXS was used to characterizethe ground state of CaIrO3 [3] and the magnetic excitation spectrum of Sr3Ir2O7 [4].

References[1] W. Witczak-Krempa, G. Chen, Y. B. Kim, and L. Balents, Annu. Rev. Condens. Matter Phys. 5, 57

(2014)

[2] Y. K. Kim, O. Krupin, J. D. Denlinger, A. Bostwick, E. Rotenberg, Q. Zhao, J. F. Mitchell, J. W.Allen and B. J. Kim, Science 345, 187-190 (2014)

[3] M. Moretti Sala, K. Ohgushi, A. Al-Zein, Y. Hirata, G. Monaco, and M. Krisch, Phys. Rev. Lett.112, 176402 (2014)

[4] M. Moretti Sala, V. Schnells, S. Boseggia, L. Simonelli, A. Al-Zein, J. G. Vale, L. Paolasini, E. C.Hunter, R. S. Perry, D. Prabhakaran, A. T. Boothroyd, M. Krisch, G. Monaco, H. M. R&oslash;nnow,D. F. McMorrow, and F. Mila, Phys. Rev. B 92,024405 (2015)

∗Corresponding author: marco.moretti@esrf.fr

15

HX I:RIXS/NIXS S6

ID20 beam line at ESRF: RIXS applications to spin-orbit Mott insulators

M. Moretti Sala∗1, A. Al-Zein1, C. Henriquet1, K. Martel1, L. Simonelli1,3,R. Verbeni1, G. Monaco1,2, and M. Krisch1

1European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble Cedex, France2Dipartimento di Fisica, Università di Trento, via Sommarive 14, 38123 Povo (TN), Italy

3CELLS-ALBA Synchrotron Radiation Facility, Carretera BP 1413, km 3.3 08290 Cerdanyoladel Valles, Barcelona, Spain

In the frame of the ESRF Upgrade Phase I, the UPBL06 project aimed at the construction of astate-of-the-art hard inelastic x-ray scattering (IXS) beam line on undulator port ID20. The beam line isoperational since October 2013, and is fully dedicated to the study of electronic and magnetic excitationsin condensed matter. Scientific goals comprise the investigation of strongly correlated electron systems,functional materials, and chemical reactions in liquids and gases. The beam line hosts two spectrometers:one dedicated to resonant IXS studies and one optimized for investigations by x-ray Raman scattering(XRS). We will briefly outline the optical concept of the beam line, present the key characteristics of thetwo spectrometers, and illustrate the current capabilities by the most challenging experiments recentlyperformed on the instruments. In particular, we will present RIXS applications to iridates, so-calledspin-orbit Mott insulators which recently attracted a lot of attention because of their intriguing physicalproperties [1] and similarities to cuprates [2]. Specifically, I will show how RIXS was used to characterizethe ground state of CaIrO3 [3] and the magnetic excitation spectrum of Sr3Ir2O7 [4].

References[1] W. Witczak-Krempa, G. Chen, Y. B. Kim, and L. Balents, Annu. Rev. Condens. Matter Phys. 5, 57

(2014)

[2] Y. K. Kim, O. Krupin, J. D. Denlinger, A. Bostwick, E. Rotenberg, Q. Zhao, J. F. Mitchell, J. W.Allen and B. J. Kim, Science 345, 187-190 (2014)

[3] M. Moretti Sala, K. Ohgushi, A. Al-Zein, Y. Hirata, G. Monaco, and M. Krisch, Phys. Rev. Lett.112, 176402 (2014)

[4] M. Moretti Sala, V. Schnells, S. Boseggia, L. Simonelli, A. Al-Zein, J. G. Vale, L. Paolasini, E. C.Hunter, R. S. Perry, D. Prabhakaran, A. T. Boothroyd, M. Krisch, G. Monaco, H. M. R&oslash;nnow,D. F. McMorrow, and F. Mila, Phys. Rev. B 92,024405 (2015)

∗Corresponding author: marco.moretti@esrf.fr

HX I:RIXS/NIXS S7

The Borrmann effect in resonant x-ray emission spectroscopy: towardsquadrupolar brilliance

Kari O. Ruotsalainen1, Ari-Pekka Honkanen1, Steve Collins2, Giulio Monaco3,Marco Moretti Sala4, Michael Krisch4, Keijo Hämäläinen1, Mikko Hakala1, and

Simo Huotari∗1

1University of Helsinki, Finland2Diamond Light Source, United Kingdom

3University of Trento, Italy4European Synchrotron Radiation Facility, France

The Borrmann effect is the anomalous transmission of x-rays within a crystal under diffraction con-ditions. It is based on the creation of a standing x-ray wavefield via the coherent superposition of incidentand diffracted waves. When the nodes of the standing wave reside at absorbing atoms, dipolar absorptionis drastically diminished and macroscopically thick crystals can become nearly transparent for x-rays.Furthermore, the relative weight of quadrupolar absorption can increase by orders of magnitude [1].We show that the Borrmann effect can be utilised to enhance quadrupolar resonant emission, using theGd 2p-4f-3d resonant excitation channel in gadolinium gallium garnet as an example [2]. This methodcouples in a novel way the x-ray standing wave methods and resonant x-ray emission spectroscopy, andprovides a novel bulk sensitive means for studying d- and f-electron systems.

References[1] Pettifer, Collins, and Laundy. Quadrupole transitions revealed by Borrmann spectroscopy, Nature

454, 196 (2008).

[2] Krisch et al., Evidence for a Quadrupolar Excitation Channel at the LIII Edge of Gadolinium byResonant Inelastic X-Ray Scattering, Phys. Rev. Lett. 74, 4931 (1995).

∗Corresponding author: simo.huotari@helsinki.fi

16

HX II:meV &Compton

S8

Phonons and Electrons in YBa2Cu3O7-δ vianon-resonant inelastic x-ray scattering

Alfred Q. R. Baron∗1

1Materials Dynamics Laboratory, RIKEN SPring-8 Center, RIKEN, Japan

Electron phonon coupling (epc) and the electronic structure (Fermi-surface) of the high-Tc cuprateshave been the subject of a huge number of investigations, but remain poorly understood. On the onehand, while some phonons are broad, which can be a sign of strong epc, the materials are complex,usually doped and disordered, so the source of the broadening is not clear. On the other hand, the elec-tronic structure, as probed by ARPES, shows, naively surprising non-closed Fermi-arcs in under-dopedmaterials that develop into more reasonable closed structures near optimal doping. However, discerningthe Fermi-surface in ARPES, especially for under-doped materials, is not so simple. Meanwhile, recentquantum oscillation (QO) experiments show surprising electron ”Fermi-pockets” and while some recon-ciliation may be possible by considering intermediate range structure, as has been seen also in scanningtunneling work, additional clear results are highly desirable.

We apply meV-resolved IXS to investigate phonons in optimally doped YBa2Cu3O7-δ (YBCO). Byfocusing on the temperature induced phonon changes, we avoid effects from modifying doping or disor-der, and also can infer a direct relations to superconductivity. We find, on cooling below Tc, the line-widthof the Cu-O bond-stretching phonon increase from 7 to nearly 20 meV at a momentum transfer of (0,δ )rlu (δ∼0.27) [1]. These experiments were made possible using RIKEN’s new beamline for non-resonantIXS, BL43LXU, now commissioning [2]. The broadening is strong evidence of electron-phonon interac-tion, that couples to the superconductivity. In the context of recent investigations of CDWs in cuprates,one might interpret this as dynamical version of the CDW, but coupling positively, not competing, withthe superconductivity. We were not able to understand this via simple models of the Fermi-surface, socontinued with further investigations of the electronic structure.

We apply Compton scattering to investigate the electronic structure [3]. In under-doped materialwe find evidence of an electron Fermi-pocket (more precisely, a peak in electron occupation number,n(k)), at the nodal point, in surprising agreement with QO experiments. However, in the optimally dopedmaterials, the occupation number density, n(k), changes very gradually, with only a weak hint of a Fermi-surface. This highlights the fragility of the concept of a Fermi surface in these materials, at least as regardto its impact on electron momentum density. We also find structure consistent with a new nesting vectorat ∼(0,0.3) as may help explain the phonon linewidth change described above.

References[1] A.Q.R. Baron et al., in preparation.

[2] A.Q.R. Baron, SPring-8 Information, 15, (2010) 14,http://user.spring8.or.jp/sp8info/?p=3138

[3] T.-H. Chuang, R. Heid, M. Itou, K.-P. Bohnen, K. Lee, K. Kamiya, Y. Sakurai, S. Miyasaka, T.Tohyama, S. Tajima, and A. Q.R. Baron, submitted.

∗Corresponding author: baron@spring8.or.jp

17

HX II:meV &Compton

S8

Phonons and Electrons in YBa2Cu3O7-δ vianon-resonant inelastic x-ray scattering

Alfred Q. R. Baron∗1

1Materials Dynamics Laboratory, RIKEN SPring-8 Center, RIKEN, Japan

Electron phonon coupling (epc) and the electronic structure (Fermi-surface) of the high-Tc cuprateshave been the subject of a huge number of investigations, but remain poorly understood. On the onehand, while some phonons are broad, which can be a sign of strong epc, the materials are complex,usually doped and disordered, so the source of the broadening is not clear. On the other hand, the elec-tronic structure, as probed by ARPES, shows, naively surprising non-closed Fermi-arcs in under-dopedmaterials that develop into more reasonable closed structures near optimal doping. However, discerningthe Fermi-surface in ARPES, especially for under-doped materials, is not so simple. Meanwhile, recentquantum oscillation (QO) experiments show surprising electron ”Fermi-pockets” and while some recon-ciliation may be possible by considering intermediate range structure, as has been seen also in scanningtunneling work, additional clear results are highly desirable.

We apply meV-resolved IXS to investigate phonons in optimally doped YBa2Cu3O7-δ (YBCO). Byfocusing on the temperature induced phonon changes, we avoid effects from modifying doping or disor-der, and also can infer a direct relations to superconductivity. We find, on cooling below Tc, the line-widthof the Cu-O bond-stretching phonon increase from 7 to nearly 20 meV at a momentum transfer of (0,δ )rlu (δ∼0.27) [1]. These experiments were made possible using RIKEN’s new beamline for non-resonantIXS, BL43LXU, now commissioning [2]. The broadening is strong evidence of electron-phonon interac-tion, that couples to the superconductivity. In the context of recent investigations of CDWs in cuprates,one might interpret this as dynamical version of the CDW, but coupling positively, not competing, withthe superconductivity. We were not able to understand this via simple models of the Fermi-surface, socontinued with further investigations of the electronic structure.

We apply Compton scattering to investigate the electronic structure [3]. In under-doped materialwe find evidence of an electron Fermi-pocket (more precisely, a peak in electron occupation number,n(k)), at the nodal point, in surprising agreement with QO experiments. However, in the optimally dopedmaterials, the occupation number density, n(k), changes very gradually, with only a weak hint of a Fermi-surface. This highlights the fragility of the concept of a Fermi surface in these materials, at least as regardto its impact on electron momentum density. We also find structure consistent with a new nesting vectorat ∼(0,0.3) as may help explain the phonon linewidth change described above.

References[1] A.Q.R. Baron et al., in preparation.

[2] A.Q.R. Baron, SPring-8 Information, 15, (2010) 14,http://user.spring8.or.jp/sp8info/?p=3138

[3] T.-H. Chuang, R. Heid, M. Itou, K.-P. Bohnen, K. Lee, K. Kamiya, Y. Sakurai, S. Miyasaka, T.Tohyama, S. Tajima, and A. Q.R. Baron, submitted.

∗Corresponding author: baron@spring8.or.jp

HX II:meV &Compton

S9

Interplay between superconductivity and CDW in Cuprates anddichalcogenides form IXS

M. Le Tacon∗1, S.M. Souliou1,2, A. Bosak2, M. Leroux3, P. Rodiere3, I. Errea4,M. Calandra5, B.Keimer1

1Max-Planck-Institut fur Festkorperforschung, Heisenbergstrase 1, D-70569 Stuttgart,Germany

2European Synchrotron Radiation Facility, Grenoble, France3Universite Grenoble Alpes, CNRS, Institut Neel, F-38000 Grenoble, France

4IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain5IMPMC, UMR CNRS 7590, Univ. Paris 06, 75005 Paris, France

I will focus on the interplay between superconductivity and charge density waves in superconductingcuprates and dichalcogenides.

High resolution inelastic x-ray scattering was used to observe of a quasi-elastic ‘central peak’ inunderdoped YBa2Cu3O6.6, demonstrating the static nature of the CDW correlations, attributed to thepining of CDW nanodomains on defects [1]. Low energy phonons also exhibit anomalously large super-conductivity induced renormalizations close to the CDW ordering wave vector, providing new insightsregarding the long-standing debate of the role of the electron-phonon interaction, a major factor influ-encing the competition between collective instabilities in correlated-electron materials. Relationship tothe well-known anomalies in reported in the higher energy phonon branches will be discussed. Finally,dependence of these effects with pressure will be reported.

Pressure has also been used to tune the ground state of a less correlated material, 2H-NbSe2. Therea fast hardening of the soft phonon mode with pressure is observed, much faster than predicted bycalculations carried out at the harmonic level. Inclusion of the full anharmonic potential in the calculationyields an excellent agreement with the experimental data, and further allows demonstrating the major roleof the electron-phonon interaction in the superconducting mechanism [2, 3].

References[1] M. Le Tacon et al., Inelastic X-ray scattering in YBa2Cu3O6.6 reveals giant phonon anomalies and

elastic central peak due to charge-density-wave formation. Nat. Phys. 10, 52-58 (2014).

[2] M. Leroux et al., Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe2 under pressure. Phys. Rev. B 92, 140303 (2015).

[3] M. Leroux et al., Anharmonic suppression of charge density waves in 2H-NbS2. Phys. Rev. B 86,155125 (2012).

∗Corresponding author: m.letacon@fkf.mpg.de

18

HX II:meV &Compton

S10

Role of Disorder in the Thermodynamics and Atomic Dynamics of Glasses

Aleksandr Chumakov∗1

1European Synchrotron Radiation Facility

The heat capacity of glasses at temperatures of about ∼10 K for a long time was considered tobe anomalously higher than that of the corresponding crystals. The related excess of the low-energyvibrational states, the so-called ’boson’ peak, was similarly considered to be an anomaly distinguishingglasses from crystals and related to their disordered state. Recent results [1] reveal that (i) the differencein the discussed properties occurs not because the glass is structurally disordered, but because it usuallyhas lower density than that of the corresponding crystal, (ii) the heat capacity of glasses and crystalswith same densities is quite similar, and (iii) the boson peak is the glassy counterpart of the van Hovesingularity of the corresponding crystal.

We analyze the generality of the new results and discuss the compatibility of the suggested interpre-tation of the boson peak with available experimental data. Analyzing the relation of the new results tovarious theoretical models, we discuss a possible experimental approach to explore further the nature ofthe low-frequency vibrational excitations in glasses [2].

References[1] A.I.Chumakov, G.Monaco, A.Fontana, et al, Phys. Rev. Lett. 112 (2014) 025502.

[2] A.I.Chumakov and G.Monaco, J. Non-Cryst. Solids 407 (2015) 126.

∗Corresponding author: chumakov@esrf.fr

19

HX II:meV &Compton

S10

Role of Disorder in the Thermodynamics and Atomic Dynamics of Glasses

Aleksandr Chumakov∗1

1European Synchrotron Radiation Facility

The heat capacity of glasses at temperatures of about ∼10 K for a long time was considered tobe anomalously higher than that of the corresponding crystals. The related excess of the low-energyvibrational states, the so-called ’boson’ peak, was similarly considered to be an anomaly distinguishingglasses from crystals and related to their disordered state. Recent results [1] reveal that (i) the differencein the discussed properties occurs not because the glass is structurally disordered, but because it usuallyhas lower density than that of the corresponding crystal, (ii) the heat capacity of glasses and crystalswith same densities is quite similar, and (iii) the boson peak is the glassy counterpart of the van Hovesingularity of the corresponding crystal.

We analyze the generality of the new results and discuss the compatibility of the suggested interpre-tation of the boson peak with available experimental data. Analyzing the relation of the new results tovarious theoretical models, we discuss a possible experimental approach to explore further the nature ofthe low-frequency vibrational excitations in glasses [2].

References[1] A.I.Chumakov, G.Monaco, A.Fontana, et al, Phys. Rev. Lett. 112 (2014) 025502.

[2] A.I.Chumakov and G.Monaco, J. Non-Cryst. Solids 407 (2015) 126.

∗Corresponding author: chumakov@esrf.fr

HX II:meV &Compton

S11

Towards 0.1-meV-Resolution Inelastic X-ray Scattering

Yuri Shvyd’ko∗1

1Argonne National Laboratory

Photon and neutron inelastic scattering spectrometers are microscopes for imaging condensed matterdynamics on very small length and time scales. Inelastic x-ray scattering permitted the first quantitativestudies of picosecond nanoscale dynamics in disordered systems almost 20 years ago. However, thenature of the liquid-glass transition still remains one of the great unsolved problems in condensed matterphysics. It calls for studies at hitherto inaccessible time and length scales, and therefore for substantialimprovements in the spectral and momentum resolution of the inelastic x-ray scattering spectrometers,down to 0.1-meV and 0.02-nm-1, respectively, along with major enhancements in spectral contrast andcount-rates.

In approaching this goal we have developed a conceptually new inelastic x-ray scattering spectrom-eter, based on new principles of x-ray monochromatization and spectral analysis [1]. Combination ofnovel angular-dispersive optical components allowed us to create an ultra-high-resolution inelastic X-rayscattering (UHRIX) spectrometer with unmatched performance in terms of energy, momentum resolu-tion, and spectral contrast. The UHRIX spectrometer features a spectral resolution function with steep,almost Gaussian tails, sub-meV (0.62 meV) bandwidth and improved momentum resolution. We havesuccessfully verified the new spectrometer concept by carrying out measurements on liquid glycerol inpreviously inaccessible regions of energy and momentum transfer, and achieved very promising results.

UHRIX opened up uncharted space on the dynamics landscape. However, further improvements areneeded to achieve the required 0.1-meV resolution, and simultaneously to overcome the low-count-ratelimitations in IXS experiments. For this purpose, we propose to adopt a new strategy by replacing scan-ning IXS spectrometers with imaging spectrographs [2], and by using high-repetition-rate self-seededx-ray free-electron lasers [3] as x-ray sources, which will deliver three orders of magnitude more spec-tral flux than what is possible with storage-ring based radiation sources [3].

References[1] Yu. Shvyd’ko, S. Stoupin, D. Shu, S. P. Collins, K. Mundboth, J. Sutter and M. Tolkiehn, Nature

Communications, 5:4219 doi: 10.1038/ncomms5219 (2014).

[2] Yu. Shvyd’ko, Phys. Rev. A, 91, 053817 (2015)

[3] O. Chubar, G. Geloni, V. Kocharyan, A. Madsen, E. Saldin, S. Serkez, Yu. Shvyd’ko, and J. Sutter.arXiv:1508.02632, 8 Aug 2015

∗Corresponding author: shvydko@aps.anl.gov

20

HX II:meV &Compton

S12

Spin and orbital magnetisation in the ferromagnetic superconductorUCoGe

Jonathan Duffy∗1, M.W. Butchers1, S.R. Giblin2, S.B. Dugdale3, J.W. Taylor4,C. Stock5, P.H. Tobash6, E.D. Bauer6, and C. Paulsen7

1University of Warwick2University of Cardiff3University of Bristol

4European Spallation Source5University of Edinburgh

6Los Alamos National Laboratory7Institut Neel

In UCoGe ferromagnetism and superconductivity co-exist. The superconducting phase occurs be-low T ∼ 0.5 K. It is considered to be a weak itinerant ferromagnet, with TC ∼ 2.4 K and an orderedmagnetic moment between 0.07 µB to 0.18 µB. Electronic structure calculations typically over-estimatethis moment, and predict it to arise from the near-cancellation of large spin and orbital contributions. Inorder to ensure an accurate description of the properties of 5f systems, and to provide a critical test of thetheoretical approaches, it is instructive to obtain experimental data for both the spin and orbital moments,rather than just the total magnetic moment. In this talk, we describe a study of the spin density and mag-netic moments using magnetic Compton scattering in combination with XMCD and bulk magnetizationmeasurements and electronic structure calculations.

Using magnetic Compton scattering, the experimentally observed total spin moment, Ms, was foundto be −0.24±0.05µB at 5 T. By comparison with the total magnetic moment of 0.16±0.01µB, the orbitalmoment, Ml, was determined to be 0.40±0.05µB. The U and Co spin moments were determined to beantiparallel, and this was confirmed using XMCD measurements. We estimate that the U 5f electronscarry a spin moment of Us ≈−0.30µB and that there is a Co spin moment of Cos ≈ 0.06µB induced viahybridization. These values are significantly less than the moments predicted by a variety of electronicstructure calculations. The ratio Ul/Us, of −1.3±0.3, shows the U moment to be itinerant.

∗Corresponding author: j.a.duffy@warwick.ac.uk

21

HX II:meV &Compton

S12

Spin and orbital magnetisation in the ferromagnetic superconductorUCoGe

Jonathan Duffy∗1, M.W. Butchers1, S.R. Giblin2, S.B. Dugdale3, J.W. Taylor4,C. Stock5, P.H. Tobash6, E.D. Bauer6, and C. Paulsen7

1University of Warwick2University of Cardiff3University of Bristol

4European Spallation Source5University of Edinburgh

6Los Alamos National Laboratory7Institut Neel

In UCoGe ferromagnetism and superconductivity co-exist. The superconducting phase occurs be-low T ∼ 0.5 K. It is considered to be a weak itinerant ferromagnet, with TC ∼ 2.4 K and an orderedmagnetic moment between 0.07 µB to 0.18 µB. Electronic structure calculations typically over-estimatethis moment, and predict it to arise from the near-cancellation of large spin and orbital contributions. Inorder to ensure an accurate description of the properties of 5f systems, and to provide a critical test of thetheoretical approaches, it is instructive to obtain experimental data for both the spin and orbital moments,rather than just the total magnetic moment. In this talk, we describe a study of the spin density and mag-netic moments using magnetic Compton scattering in combination with XMCD and bulk magnetizationmeasurements and electronic structure calculations.

Using magnetic Compton scattering, the experimentally observed total spin moment, Ms, was foundto be −0.24±0.05µB at 5 T. By comparison with the total magnetic moment of 0.16±0.01µB, the orbitalmoment, Ml, was determined to be 0.40±0.05µB. The U and Co spin moments were determined to beantiparallel, and this was confirmed using XMCD measurements. We estimate that the U 5f electronscarry a spin moment of Us ≈−0.30µB and that there is a Co spin moment of Cos ≈ 0.06µB induced viahybridization. These values are significantly less than the moments predicted by a variety of electronicstructure calculations. The ratio Ul/Us, of −1.3±0.3, shows the U moment to be itinerant.

∗Corresponding author: j.a.duffy@warwick.ac.uk

HX II:meV &Compton

S13

The ultrahigh resolution Inelastic X-ray Scattering (IXS) beamline atNSLS-II and opportunities for the study of fast dynamics in mesoscale

Yong Cai∗1

1Brookhaven National Laboratory

The ultrahigh resolution inelastic x-ray scattering (IXS) beamline at NSLS-II is designed to achievesub-meV to the ultimate 0.1 meV resolution with high momentum resolution and spectral contrast forinelastic x-ray scattering experiments. It is expected to provide unique capabilities on studies of fastdynamics in exotic material systems ranging from soft matter, colloids, and biological materials withcomplexity and disorders in mesoscopic length scales, to systems in confined geometries such as sur-faces, interfaces and in extreme pressure and temperature [1]. The key instrument is a novel spectrom-eter with analyzer optics based on a highly-dispersive back-reflection optical system on a 5m scatteringarm that covers a wide range of momentum transfer. Current status of the instrument and early technicalcommissioning results will be presented. The expected improvement in spectral contrast and the possi-bility to bridge the dynamic gap with existing inelastic light scattering probes at lower excitation energyand smaller momentum transfer will be illustrated using recent results obtained from conventional spec-trometers on supercritical Ar highlighting the mechanism of the viscous-to-elastic crossover in liquids[2], as well as on lipid membranes examining the phonon-mediated transport mechanism in the systemundergoing the Gel-Fluid phase transition [3]. The role of transverse phonon modes in both cases willbe discussed.

Work supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences,under contract No. DE-SC0012704.

References[1] Y. Q. Cai, D. S. Coburn, A. Cunsolo, J. W. Keister, M. G. Honnicke, X. R. Huang, C. N. Kodi-

tuwakku, Y. Stetsko, A. Suvorov, N. Hiraoka, K. D. Tsuei, and H. C. Wille, “The Ultrahigh Resolu-tion IXS Beamline of NSLS-II: Recent Advances and Scientific Opportunities”, Journal of Physics:Conference Series 425, 202001 (2013).

[2] D. Bolmatov, M. Zhernenkov, D. Zav’yalov, S. Stoupin, Y.Q. Cai, and A. Cunsolo, “Revealing themechanism of the viscous-to-elastic crossover in liquids”, Journal of Physical Chemistry Letters 6,3048 (2015).

[3] M. Zhernenkov, D. Bolmatov, D. Soloviov, K. Zhernenkov, B.P. Toperverg, A. Cunsolo, A. Bosak,and Y.Q. Cai, “Phonon-mediated transport in DPPC lipid bilayer across the phase transition”, to bepublished, (2015).

∗Corresponding author: cai@bnl.gov

22

HX II:meV &Compton

S14

Approaching meV resolution RIXS instrumentation in the hard x-rayregime

Hasan Yavas∗1

1PETRA III, DESY Photon Science, Hamburg, Germany

Resonant inelastic x-ray scattering (RIXS) measurements, particularly at the transition metal Kedges, have been limited to excitations around a few hundred meV and above. Either the quasi-elasticsignal that remains as background or the low energy-resolution of available RIXS instruments makes itdifficult to investigate low-energy excitations like magnons and phonons.

Moreover, observation of fascinating phases like pseudogap and superconducting gap are out of reachfor RIXS due partially to low resolving power attainable today. In this presentation, I will talk about therecent developments at the copper K-edge RIXS instrumentation and report preliminary measurements.

∗Corresponding author: hasan.yavas@desy.de

23

HX II:meV &Compton

S14

Approaching meV resolution RIXS instrumentation in the hard x-rayregime

Hasan Yavas∗1

1PETRA III, DESY Photon Science, Hamburg, Germany

Resonant inelastic x-ray scattering (RIXS) measurements, particularly at the transition metal Kedges, have been limited to excitations around a few hundred meV and above. Either the quasi-elasticsignal that remains as background or the low energy-resolution of available RIXS instruments makes itdifficult to investigate low-energy excitations like magnons and phonons.

Moreover, observation of fascinating phases like pseudogap and superconducting gap are out of reachfor RIXS due partially to low resolving power attainable today. In this presentation, I will talk about therecent developments at the copper K-edge RIXS instrumentation and report preliminary measurements.

∗Corresponding author: hasan.yavas@desy.de

SX M1

Case Studies of Elementary Excitations in Cuprates using Soft X-rayRIXS

Wei-Sheng Lee∗1

1SLAC National Accelerator Lab.

Abstract

Characterizing elementary excitations associated with lattice, spin, charge, and orbital degrees offreedom is a crucial approach to understand the complex phenomena exhibited in the strongly correlatedmaterials. Due to rapid improvements of instrumental resolution, RIXS has emerged to be a powerful toolto study elementary excitations [1]. In this talk, I will first highlight our investigations on the evolution ofthe orbital, magnetic, and other excitations in the electron-doped cuprates Nd2-xCexCuO4. Using RIXSat the Cu L-edge, anomalous behaviours across the antiferromagnetic-superconducting phase boundarywill be discussed [2]. In addition, I will also talk about a case study of phonons in one-dimensionalcuprates Y2+xCa2-xCu5O10 to highlight RIXS as a probe of interactions. Using O K-edge RIXS, weresolve site-dependent harmonic phonon excitations of a 70 meV mode [3], which reflect the electron-lattice coupling strength. In addition, signature of phonons coupling to other degrees of freedom willalso be discussed [3, 4].

References[1] P. L. Ament, M. van Veenendaal, T. P. Devereaux, J. P. Hill &amp; J. van den Brink, “Resonant

inelastic x-ray scattering studies of elementary excitations”, Rev. Mod. Phys. 83, 705-767 (2011).

[2] W. S. Lee, J. J. Lee E. A. Nowadnick, S. Gerber, W. Tabis, S. W. Huang, V. N. Strocov, E. M.Motoyama, G. Yu, B. Moritz, H. Y. Huang, R. P. Wang, Y. B. Huang, W. B. Wu, C. T. Chen, D. J.Huang, M. Greven, T. Schmitt, Z. X. Shen, and T. P. Devereaux, “Asymmetry of collective excitationsin electron and hole doped cuprate superconductors”, Nature Physics 10, 883 (2014).

[3] W. S. Lee, S. Johnston, B. Moritz, J. Lee, M. Yi, K. J. Zhou, T. Schmitt, K. Kudo, Y. Koike, J. vanden Brink, T. P. Devereaux, and Z. X. Shen, “The Role of Lattice Coupling in Establishing Electronicand Magnetic Properties in Quasi-One-Dimensional Cuprates”, Phys. Rev. Lett. 110, 265502 (2013).

[4] J. J. Lee, B. Moritz, W. S. Lee, M. Yi, C. J. Jia, A. P. Sorini, K. Kudo, Y. Koike, K. J. Zhou, C.Monney, V. Strocov, L. Patthey, T. Schmitt, T. P. Devereaux, and Z. X. Shen, “Charge-orbital-latticecoupling effects in the dd excitation profile of one-dimensional cuprates”, Phys. Rev. B 89, 041104(R)(2014).

∗Corresponding author: leews@stanford.edu

24

SX M2

Magnons in an edge-sharing 2D cuprate: tetragonal CuO

M. Grioni∗1, S. Moser1, N.E. Shaik1, D. Samat2, S. Fatale1, T. Schmitt3, F. MIla4, andH.M. Ronnow1

1Institute of Condensed Matter Physics (ICMP), Ecole Polytechnique Federale de Lausanne(EPFL), CH-1015 Lausanne, Switzerland

2Institute for Nanotechnology, University of Twente, Enschede, The Netherlands3Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland

4Institute of Theoretical Physics (ITP), Ecole Polytechnique Federale de Lausanne (EPFL),CH-1015 Lausanne, Switzerland

The advent of high-resolution RIXS has revamped the interest for the magnetic excitations in thecuprates. The AFM spin waves have been mapped over the whole Brillouin zone in paradigmatic par-ent compounds such as La2CuO4 (LCO) or Sr2CuO2Cl2 (SCOC), revealing the importance of extendedrange interactions beyond the standard Heisenberg model. At the microscopic level, the extended Hub-bard model provides a consistent description of the electronic and magnetic properties of the insulatingcuprates.

The recent discovery of a tetragonal form of the simple binary oxide CuO, containing edge-sharingrather than corner-sharing CuO layers, raises new questions. ARPES experiments have demonstratedthe propagation of quasiparticles with properties similar to the Zhang-Rice singlets of the cuprates [1].Here we present Cu L3 RIXS data that reveal a spin wave excitation dispersing on two corner-sharingantiferromagnetic sublattices. Its energy at the zone boundary is smaller by ∼30% than typical val-ues for cuprates. We perform a spin wave expansion of the extended Hubbard model to address theseobservations.

References[1] S. Moser et al., Phys. Rev. Lett. 113, 187001 (2014).

∗Corresponding author: marco.grioni@epfl.ch

25

SX M2

Magnons in an edge-sharing 2D cuprate: tetragonal CuO

M. Grioni∗1, S. Moser1, N.E. Shaik1, D. Samat2, S. Fatale1, T. Schmitt3, F. MIla4, andH.M. Ronnow1

1Institute of Condensed Matter Physics (ICMP), Ecole Polytechnique Federale de Lausanne(EPFL), CH-1015 Lausanne, Switzerland

2Institute for Nanotechnology, University of Twente, Enschede, The Netherlands3Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland

4Institute of Theoretical Physics (ITP), Ecole Polytechnique Federale de Lausanne (EPFL),CH-1015 Lausanne, Switzerland

The advent of high-resolution RIXS has revamped the interest for the magnetic excitations in thecuprates. The AFM spin waves have been mapped over the whole Brillouin zone in paradigmatic par-ent compounds such as La2CuO4 (LCO) or Sr2CuO2Cl2 (SCOC), revealing the importance of extendedrange interactions beyond the standard Heisenberg model. At the microscopic level, the extended Hub-bard model provides a consistent description of the electronic and magnetic properties of the insulatingcuprates.

The recent discovery of a tetragonal form of the simple binary oxide CuO, containing edge-sharingrather than corner-sharing CuO layers, raises new questions. ARPES experiments have demonstratedthe propagation of quasiparticles with properties similar to the Zhang-Rice singlets of the cuprates [1].Here we present Cu L3 RIXS data that reveal a spin wave excitation dispersing on two corner-sharingantiferromagnetic sublattices. Its energy at the zone boundary is smaller by ∼30% than typical val-ues for cuprates. We perform a spin wave expansion of the extended Hubbard model to address theseobservations.

References[1] S. Moser et al., Phys. Rev. Lett. 113, 187001 (2014).

∗Corresponding author: marco.grioni@epfl.ch

SX M3

The microscopic structure of charge order in cuprates

R. Comin∗1,2,3, R. Sutarto4, F. He4, E. Schierle5, E. Weschke5, R. Liang2,3, W. Hardy2,3,D. Bonn2,3, Y. Yoshida6, H. Eisaki6, M. Yee7, J. Hoffman7, A. Frano8, B. Keimer8,

G. Sawatzky2,3, and A. Damascelli2,3

1University of Toronto2University of British Columbia

3Quantum Matter Institute4Canadian Light Source

5Helmholtz-Zentrum Berlin fur Materialien und Energie6National Institute of Advanced Industrial Science and Technology (AIST)

7Harvard University8Max Planck Institute for Solid State Research

The spontaneous self-arrangement of electrons into periodically modulated patterns, a phenomenoncommonly termed as charge order or charge-density-wave, has recently resurfaced as a prominent, uni-versal ingredient for the physics of high-temperature superconductors. Its antagonist coexistence withsuperconductivity, together with its possible connection to a quantum critical point beyond optimal dop-ing, are symptomatic of a very fundamental role played by this symmetry-broken collective electronicstate.

In such context, resonant x-ray scattering (RXS) has rapidly become the technique of choice forthe study of charge order in momentum space, owing to its ability to directly identify a breaking oftranslational symmetry in the electronic density, even when the latter only involves a fraction of theelectronic charge and its coherence does not extend beyond a few lattice constants.

In this talk, I will present our recent RXS studies of charge order in Bi2201, which reconciled years ofapparently disconnected findings in different cuprate families by showing how charge order is a universalphenomenon in hole-doped cuprates [1]. Contextually, I will discuss very recent findings of charge orderNCCO, which extend such phenomenology to the electron-doped materials [2].

Furthermore, in YBCO, we have succeeded to fully reconstruct the charge order parameter in thetwo-dimensional momentum space and demonstrate how resonant x-ray methods can be used to peerinto the microscopic structure and symmetry of the charge. Using this new method, we have been ableto demonstrate the presence of charge stripes at the nanoscale [3], as well as evaluate the local symmetryin the charge distribution around the Cu atoms, which was found to be predominantly of a d-wave bond-order type [4].

References[1] R. Comin, et al., Charge Order Driven by Fermi-Arc Instability in Bi2Sr2-xLaxCuO6+d, Science

343 390 (2014).

[2] E. da Silva Neto∗, R. Comin∗, et al., Charge ordering in the electron-doped superconductor Nd2-xCexCuO4, Science 347 282 (2015).

[3] R. Comin, et al., Broken translational and rotational symmetry via charge stripe order in underdopedYBa2Cu3O6+y, Science 347 1335 (2015).

[4] R. Comin, et al., Symmetry of charge order in cuprates, Nature Materials 14 796 (2015).

∗Corresponding author: r.comin@utoronto.ca

26

SX M4

Spin and charge excitations in doped cuprates

Kenji Ishii∗1

1Japan Atomic Energy Agency

Interplay of spin and charge degrees of freedom in their electronic properties is one of the charac-teristics of strongly correlated electron systems. Cuprate superconductor is a suitable material for thestudy of spin and charge excitations, because it has a relatively simple electronic structure where only afew orbitals are relevant and both hole and electrons can be doped to the Mott insulating state. Compre-hensive investigation of the spin and charge excitations is important for the understanding of the strongcorrelation effect and the superconductivity.

In my presentation, I will show observation of spin and charge excitations in doped cuprates byusing multiple inelastic-scattering techniques (Cu L3-edge RIXS, Cu K-edge RIXS, and inelastic neutronscattering) to cover wide energy-momentum space [1, 2] and discuss similarity and difference of theexcitations between the electron- and hole-doped cuprates.

References[1] K. Ishii et al., Nat. Commun. 5, 3714 (2014).

[2] S. Wakimoto, K. Ishii et al., Phys. Rev. B 91, 184513 (2015).

∗Corresponding author: kenji@spring8.or.jp

27

SX M4

Spin and charge excitations in doped cuprates

Kenji Ishii∗1

1Japan Atomic Energy Agency

Interplay of spin and charge degrees of freedom in their electronic properties is one of the charac-teristics of strongly correlated electron systems. Cuprate superconductor is a suitable material for thestudy of spin and charge excitations, because it has a relatively simple electronic structure where only afew orbitals are relevant and both hole and electrons can be doped to the Mott insulating state. Compre-hensive investigation of the spin and charge excitations is important for the understanding of the strongcorrelation effect and the superconductivity.

In my presentation, I will show observation of spin and charge excitations in doped cuprates byusing multiple inelastic-scattering techniques (Cu L3-edge RIXS, Cu K-edge RIXS, and inelastic neutronscattering) to cover wide energy-momentum space [1, 2] and discuss similarity and difference of theexcitations between the electron- and hole-doped cuprates.

References[1] K. Ishii et al., Nat. Commun. 5, 3714 (2014).

[2] S. Wakimoto, K. Ishii et al., Phys. Rev. B 91, 184513 (2015).

∗Corresponding author: kenji@spring8.or.jp

SX M5

Ultrafast dimensionality-dependent dynamics of magnetic correlations inphoto-doped Sr2IrO4

Mark P. M. Dean∗1

1Brookhaven National Laboratory

Magnetic correlations are intimately related to some of the most iconic phenomena in doped Mottinsulators including the pseudogap, non-Fermi liquids and high TC superconductivity. Advances in ultra-fast optics provide numerous opportunities for driving materials into exotic states, but a controlled tar-geting of particular states requires a detailed understanding of the nature of magnetism in photo-excitedmaterials. This talk will describe the first implementation of magnetic resonant elastic and inelastic X-ray scattering at a free electron laser in order to characterize the behavior of the magnetic correlations inphoto-doped Mott insulator Sr2IrO4. Example data are plotted in Figure 1. We find that the transient state2∼ps after the excitation has strongly suppressed long-range magnetic order, but hosts photo-carriersthat induce strong, non-thermal magnetic correlations. The magnetism recovers its two-dimensional(2d) in-plane Néel correlations on a timescale of a few ps, much faster than the three-dimensional (3d),long-range magnetic order, which recovers over a much longer timescale of a few 100 ps.

Figure 1: Top: the intensity of the magnetic Bragg

peak in Sr2IrO4 as a function of time delay and flu-

ence showing the suppression of long range magnetic

order above ∼5 mJ/cm2. Bottom: a RIXS spectrum

at (p, 0) with a 6 mJ/cm2 fluence at -50 ps (before the

pump pulse) and 2 ps (after the pump pulse) showing

minimal changes in the short range magnetic corre-

lations under a fluence that strongly suppresses mag-

netic order.

∗Corresponding author: mdean@bnl.gov

28

SX M6

Revealing the electronic ground state of ReNiO3 combininghigh-resolution Ni-L3 X-ray absorption and resonant inelastic X-ray

scattering

Valentina Bisogni∗1,2, Sara Catalano3, Robert Green4, Marta Gibert3, Raoul Scherwitzl3,Yaobo Huang2, Shadi Balandesh4, Vladimir N. Strocov2, Pavlo Zubko3, Jean-Marc Triscone3,

George Sawatzky4, and Thorsten Schmitt2

1Brookhaven National Laboratory2Paul Scherrer Institute3Université de Genève

4University of British Columbia

Perovskite rare-earth (Re) nickelates ReNiO3 continue to attract a lot of interest thanks to their in-triguing physical properties like sharp metal to insulator transition (MIT), unusual magnetic order [1]and expected superconductivity in nickelate-based heterostructures [2]. Full understanding of these ma-terials, however, is hampered by the difficulties in describing their electronic ground state (GS).

Taking a NdNiO3 thin film as a representative example, we reveal with x-ray absorption (XAS) andresonant inelastic x-ray scattering (RIXS) an unusual coexistence of bound and continuum excitationsproviding a strong evidence for the abundance of O 2p holes in the GS of these materials. Using anAnderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni3d8 configuration along with holes in the O 2p valence band, confirming suggestions that these materialsdo not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, with O 2p states extending across the Fermi level [3].

References[1] M. L. Medarde, J. Phys. Cond. Matt. 9, 1679 (1997); G. Catalan, Phase Transitions: A Multinational

Journal, 81:7-8, 729-749 (2008);

[2] Chaloupka et al., Phys. Rev. Lett. 100, 016404 (2008);

[3] T. Mizokawa et al., Phys. Rev. B 61, 11263 (2000); H. Park et al., Phys. Rev. Lett. 109, 156402(2012); S. Johnston et al., Phys. Rev. Lett. 112, 106404 (2014).

∗Corresponding author: bisogni@bnl.gov

29

SX M6

Revealing the electronic ground state of ReNiO3 combininghigh-resolution Ni-L3 X-ray absorption and resonant inelastic X-ray

scattering

Valentina Bisogni∗1,2, Sara Catalano3, Robert Green4, Marta Gibert3, Raoul Scherwitzl3,Yaobo Huang2, Shadi Balandesh4, Vladimir N. Strocov2, Pavlo Zubko3, Jean-Marc Triscone3,

George Sawatzky4, and Thorsten Schmitt2

1Brookhaven National Laboratory2Paul Scherrer Institute3Université de Genève

4University of British Columbia

Perovskite rare-earth (Re) nickelates ReNiO3 continue to attract a lot of interest thanks to their in-triguing physical properties like sharp metal to insulator transition (MIT), unusual magnetic order [1]and expected superconductivity in nickelate-based heterostructures [2]. Full understanding of these ma-terials, however, is hampered by the difficulties in describing their electronic ground state (GS).

Taking a NdNiO3 thin film as a representative example, we reveal with x-ray absorption (XAS) andresonant inelastic x-ray scattering (RIXS) an unusual coexistence of bound and continuum excitationsproviding a strong evidence for the abundance of O 2p holes in the GS of these materials. Using anAnderson impurity model interpretation, we show that these distinct spectral signatures arise from a Ni3d8 configuration along with holes in the O 2p valence band, confirming suggestions that these materialsdo not obey a “conventional” positive charge-transfer picture, but instead exhibit a negative charge-transfer energy, with O 2p states extending across the Fermi level [3].

References[1] M. L. Medarde, J. Phys. Cond. Matt. 9, 1679 (1997); G. Catalan, Phase Transitions: A Multinational

Journal, 81:7-8, 729-749 (2008);

[2] Chaloupka et al., Phys. Rev. Lett. 100, 016404 (2008);

[3] T. Mizokawa et al., Phys. Rev. B 61, 11263 (2000); H. Park et al., Phys. Rev. Lett. 109, 156402(2012); S. Johnston et al., Phys. Rev. Lett. 112, 106404 (2014).

∗Corresponding author: bisogni@bnl.gov

SX M7

Occupied density of states from single shot two-color measurements

Martin Beye∗1, Riccardo Mincigrucci2, Erika Giangrisostomi1, Markus Hantschmann1,Andrea Battistoni2, Luca Giannessi2, Emiliano Principi2, Claudio Masciovecchio2, and

Alexander Föhlisch1

1Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH2Elettra-Sincrotrone Trieste

To experimentally determine the occupied electronic structure of materials with elemental selectivity,one often employs RIXS or X-ray emission spectroscopy. Especially in the soft X-ray range, thesemethods are limited in their efficiency. To get one photon on the detector, typically 108 X-ray photonshave to impinge on the sample. Here, the low fluorescence yield of 0.1-1% in the soft X-ray range andthe low angular acceptance of grazing incidence grating spectrometers poses the biggest limits.

With high intensity pulses from free-electron lasers (FELs), one can overcome these issues for ex-ample by using stimulated emission processes [1-3]. With a higher photon energy, core excitations arecreated and with a lower photon energy a stimulation cascade is triggered. Seeded free-electron lasersdeliver pulses of well-controlled spectral content, even of two different colors in a single pulse. Thespectroscopic information can straightforwardly be derived from the transmitted intensity.

With soft X-rays on solids, Auger decays dominate the core decays and create fast electrons in thesample that in turn create a multitude of valence excitations. On a timescale shorter than the averagecore-hole lifetime, holes appear in the valence band with a distribution analogous to the density of states[4]. These holes can be efficiently probed via X-ray absorption spectroscopy and yield the requiredinformation on the usually occupied density of states of a material.

Figure 1: (a) Stimulated X-ray emission amplifies

the probing redshifted beam. (b) On a solid, Auger

processes create holes in the valence states that are

probed with the redshifted beam.

References[1] Rohringer, N., et al.,Nature 481, 488 (2012)

[2] Beye, M., et al.,Nature 501, 191 (2013)

[3] Weninger, C., et al.,Phys. Rev. Lett. 111, 233902 (2013)

[4] Schreck, S., et al.,Phys. Rev. Lett. 113, 153002 (2014)

∗Corresponding author: martin.beye@helmholtz-berlin.de

30

Theory M8

On the theory of resonant inelastic x-ray scattering in correlated materials

T. Devereaux∗1

1SLAC & Stanford

In this talk I will present a review of the current status of the theory of resonant inelastic x-rayscattering, with a particular focus on what can be learned about fundamental multi particle excitations instrongly correlated materials. I will emphasize these developments in concert with the improved abilityof new light sources to offer exquisite mapping of excitations in the frequency and time domain with fullpolarization control.

∗Corresponding author: tpd@stanford.edu

31

Theory M8

On the theory of resonant inelastic x-ray scattering in correlated materials

T. Devereaux∗1

1SLAC & Stanford

In this talk I will present a review of the current status of the theory of resonant inelastic x-rayscattering, with a particular focus on what can be learned about fundamental multi particle excitations instrongly correlated materials. I will emphasize these developments in concert with the improved abilityof new light sources to offer exquisite mapping of excitations in the frequency and time domain with fullpolarization control.

∗Corresponding author: tpd@stanford.edu

Theory M9

Photoinduced ultrafast charge-order melting: charge-order inversion andnon-thermal effects

Michel van Veenendaal∗1

1United States

Using a pump-probe set-up, the melting of charge order has been observed in a wide variety ofcompounds.[1] Often, the X-ray intensity shows oscillations, which are taken as an indication of coherentbehavior. Here, we demonstrate the melting of charge-order in a model system with Ising-like bondcharges and classical oscillators representing the ligands. The number of sites is over 100,000 allowingthe system to reach a thermodynamic equilibrium. The photoexcitation directly affects the electronicorder, but not the local Jahn-Teller like distortions of the ligands. The charge-order melts on the order ofa few hundred femtoseconds. The system is coupled to a bath which is kept at a fixed temperature. Therecovery times depend strongly on the initial excitation and the presence of long-range restoring forcesin the material. The possibility of an inversion of the charge order is demonstrated. Additionally, it isshown that there are substantial differences between photoexcitation and simple heating.

Figure 1: (a) The distortion order parameter ∆2 as

a function of temperature. (b) Density plot of the

minimum value of ∆2 as a function of initial temper-

ature and fluence of the pump. The fluence is given

as the percentage of flipped bond charges. The in-

set gives the change in color on a linear scale from 0

to 1. (c) Dependence of ∆2 as a function of time ∆2

after the initial pump. The different curves give the

dependence on the fluence of the pump for the same

initial state at 313 K. (d) Time dependence of ∆2 for

different initial temperatures, but at a fixed fluence.

References[1] see for example, P. Beaud et al., Nat. Mat. 13, 923 (2014).

∗Corresponding author: veenendaal@niu.edu

32

Theory M10

Charge transfer and orbital excitations in RIXS

Krzysztof Wohlfeld∗1

1University of Warsaw

While RIXS at transition metal ion L edges has recently become a perfect tool in detecting magneticexcitations, RIXS is also very sensitive to the other types of low energy excitations in these compounds– such as e.g. charge transfer or orbital (dd) excitations.

In this talk I will firstly discuss our recent combined experimental and theoretical work which in aunambiguous way shows which types of charge transfer excitations are detected by RIXS at the Cu L edgeof the copper oxides: while the Zhang-Rice singlet states cannot be seen, one observes the Zhang-Ricetriplet excitations as well as the charge transfer excitations formed by the (anti)bonding combinations ofoxygen and copper orbitals.

In the second part of my talk I will mention how the detection of the orbiton dispersion by RIXS hasinfluenced our understanding of the orbital physics: (i) the survival of the spin-orbital fractionalizationin dimensions higher than one [1] and (ii) the Jahn-Teller–induced dispersion of a j=3/2 exciton in theiridium oxides.

Acknowledgments: The results presented were obtained, inter alia, in collaboration with V. Bisogni,L. Braicovich, T. P. Devereaux, L. Duda, J. Geck, G. Ghiringhelli, B. Moritz, E. Plotnikova, T. Schmitt,and J. van den Brink.

References[1] V. Bisogni et al., Physical Review Letters 114, 096402 (2015)

∗Corresponding author: krzysztof.wohlfeld@fuw.edu.pl

33

Theory M10

Charge transfer and orbital excitations in RIXS

Krzysztof Wohlfeld∗1

1University of Warsaw

While RIXS at transition metal ion L edges has recently become a perfect tool in detecting magneticexcitations, RIXS is also very sensitive to the other types of low energy excitations in these compounds– such as e.g. charge transfer or orbital (dd) excitations.

In this talk I will firstly discuss our recent combined experimental and theoretical work which in aunambiguous way shows which types of charge transfer excitations are detected by RIXS at the Cu L edgeof the copper oxides: while the Zhang-Rice singlet states cannot be seen, one observes the Zhang-Ricetriplet excitations as well as the charge transfer excitations formed by the (anti)bonding combinations ofoxygen and copper orbitals.

In the second part of my talk I will mention how the detection of the orbiton dispersion by RIXS hasinfluenced our understanding of the orbital physics: (i) the survival of the spin-orbital fractionalizationin dimensions higher than one [1] and (ii) the Jahn-Teller–induced dispersion of a j=3/2 exciton in theiridium oxides.

Acknowledgments: The results presented were obtained, inter alia, in collaboration with V. Bisogni,L. Braicovich, T. P. Devereaux, L. Duda, J. Geck, G. Ghiringhelli, B. Moritz, E. Plotnikova, T. Schmitt,and J. van den Brink.

References[1] V. Bisogni et al., Physical Review Letters 114, 096402 (2015)

∗Corresponding author: krzysztof.wohlfeld@fuw.edu.pl

Theory M11

Collective excitations probed by L-edge RIXS in Iridium compounds

Jun-ichi Igarashi∗1

1Faculty of Science, Ibaraki University, Mito, Ibaraki 310-8512, Japan

The physics of 5d-based iridates has recently attracted much attention, since the competition betweenthe large spin-orbit interaction and the Coulomb interaction makes their physical properties quite differ-ent from those of the 3d transition metal compounds. I report the recent theoretical study of our groupon the L-edge RIXS from Iridium compounds, Sr2IrO4 and Na2IrO3.

First we discuss the RIXS spectra in the antiferromagnetic insulator, Sr2IrO4 [1]. We analyse thespectra within the weak coupling theory in the itinerant electron picture. Introducing a multi-orbital tight-binding model, we employ the Hartree-Fock approximation (HFA) and the random phase approximation(RPA) to calculate the RIXS spectra. The magnetic excitations in the low energy region emerge as thebound states in the density-density correlation function, which are found to split into two modes. Theexcitonic excitations with high energies emerge as quasi-bound states. Both excitations thus obtainedagree with the RIXS experiment [2].

Next we discuss the RIXS spectra in Na2IrO3, a zigzag antiferromagnet on the honeycomb lattice [3].Employing a multi-orbital tight-binding model, we calculate one-electron energy as well as the groundstate energy within the HFA. Under the assumption the electron transfer between the Ir 5d states isallowed via oxygen 2p states, we obtain nearly flat energy bands due to the formation of quasi-molecularorbitals, and the ground states exhibits the zigzag spin order. The collective excitations emerge as boundstates in the density-density correlation function within the RPA, in agreement with the RIXS experiment[5]. The inclusion of the direct d-d transfer is unfavorable in order to explain the observed aspects ofNa2IrO3 such as the ordering pattern of the ground state and the excitation spectrum. These findings mayindicate that the direct d-d transfer is suppressed by the structural distortions in the view of excitationspectroscopy, as having been pointed out in the ab initio calculation [6].

References[1] J. Igarashi and T. Nagao, Phys. Rev. B 90, 064402 (2014).

[2] J. Kim et al., Phys. Rev. Lett. 108,177003 (2012).

[3] J. Igarashi and T. Nagao, arXiv:1508.06050.

[4] I. I. Mazin et al., Phs. Rev. Lett. 109, 197201 (2012).

[5] H. Gretarsson et al. Phys. Rev B 87, 220407(R) (2013)

[6] K. Foyevtsova et al., Phys. Rev. B 88, 035107 (2013)

∗Corresponding author: igarashi.junichi.kiryu@vc.ibaraki.ac.jp

34

Theory M12

Magnetic circular dichroism of hard x-ray non-resonant RamanScattering at transition metal L-edges

Manabu Takahashi∗1

1Gunma University

Recently, Hiraoka et al. have successfully observed the magnetic circular dichroism (MCD) of hardX-ray Raman scattering (XRS) spectra at iron L-edge from pure ferromagnetic iron[1]. The MCD-XRStechnique is expected to become one of the useful spectroscopic tools as well as MCD-XAS, particularly,in the extreme conditions. Following the derivation of the formula for elastic x-ray magnetic scattering[2]and paying attention to the energy loss in the inelastic scattering, we have derived the scattering formulafor MCD-XRS. Within the dipolar and spherical approximation, we compare the calculated and observedspectra at iron L-edge. The formula consists of the terms corresponding to the charge (Thomson) (C1),electric (E1), orbital magnetic (OM1) spin magnetic (SM1) scattering processes. We note that the E1process is absent in the elastic magnetic scattering. The C1 scattering mostly gives the total XRS in-tensity. The MCD appears due to the interference between C1 scattering amplitude and the others. TheC1-E1, C1-OM1 and C1-SM1 cross terms contribute to the MCD signal depending differently on angleαM between the incident wave vector and the magnetization vector. At αM = 0◦, the SM1 scatteringis suppressed, and E1 scattering plays central roles, so that the MCD spectrum becomes similar to theMCD-XAS spectra. At αM = 135◦, the E1 and OM1 scatterings are suppressed, and the SM1 scatteringplays crucial roles. As a result, the magnitude of the MCD signal turns out to be proportional to the spindensity of states projected onto the 3d states at the scattering site in the unoccupied state. Consequently,the value of the integrated MCD signal simply over the L2 and L3 region is proportional to the local 3dspin moment.

Figure 1: Upper and lower panels show the

MCD spectra and the integrated MCD spectra at

αM=15◦(left) and 135◦(right). In the upper panels,

the circles with error bar indicate the observed MCD

signal. The lines, which are shifted downwards for

easy comparison, are calculated scattering intensities

within the spherical approximation.

References[1] N. Hiraoka, et al., PRB91, 24112(2015)

[2] M. Blume and D. Gibbs, PRB37, 1779(1988)

∗Corresponding author: mtakahas@gunma-u.ac.jp

35

Theory M12

Magnetic circular dichroism of hard x-ray non-resonant RamanScattering at transition metal L-edges

Manabu Takahashi∗1

1Gunma University

Recently, Hiraoka et al. have successfully observed the magnetic circular dichroism (MCD) of hardX-ray Raman scattering (XRS) spectra at iron L-edge from pure ferromagnetic iron[1]. The MCD-XRStechnique is expected to become one of the useful spectroscopic tools as well as MCD-XAS, particularly,in the extreme conditions. Following the derivation of the formula for elastic x-ray magnetic scattering[2]and paying attention to the energy loss in the inelastic scattering, we have derived the scattering formulafor MCD-XRS. Within the dipolar and spherical approximation, we compare the calculated and observedspectra at iron L-edge. The formula consists of the terms corresponding to the charge (Thomson) (C1),electric (E1), orbital magnetic (OM1) spin magnetic (SM1) scattering processes. We note that the E1process is absent in the elastic magnetic scattering. The C1 scattering mostly gives the total XRS in-tensity. The MCD appears due to the interference between C1 scattering amplitude and the others. TheC1-E1, C1-OM1 and C1-SM1 cross terms contribute to the MCD signal depending differently on angleαM between the incident wave vector and the magnetization vector. At αM = 0◦, the SM1 scatteringis suppressed, and E1 scattering plays central roles, so that the MCD spectrum becomes similar to theMCD-XAS spectra. At αM = 135◦, the E1 and OM1 scatterings are suppressed, and the SM1 scatteringplays crucial roles. As a result, the magnitude of the MCD signal turns out to be proportional to the spindensity of states projected onto the 3d states at the scattering site in the unoccupied state. Consequently,the value of the integrated MCD signal simply over the L2 and L3 region is proportional to the local 3dspin moment.

Figure 1: Upper and lower panels show the

MCD spectra and the integrated MCD spectra at

αM=15◦(left) and 135◦(right). In the upper panels,

the circles with error bar indicate the observed MCD

signal. The lines, which are shifted downwards for

easy comparison, are calculated scattering intensities

within the spherical approximation.

References[1] N. Hiraoka, et al., PRB91, 24112(2015)

[2] M. Blume and D. Gibbs, PRB37, 1779(1988)

∗Corresponding author: mtakahas@gunma-u.ac.jp

Theory M13

Enhanced charge excitations in electron-doped cuprates by resonantinelastic X-ray scattering

Takami Tohyama∗1

1Department of Applied Physics, Tokyo University of Science, Tokyo 125-8585, Japan

Resonant inelastic x-ray scattering (RIXS) tuned for Cu L edge is a possible tool to detectmomentum-dependent intra-orbital charge excitations in cuprate superconductors [1,2]. We theoreticallyinvestigate the possibility for observing the low-energy charge excitation with the same energy scale asspin excitation by RIXS [3]. We find that the core-hole Coulomb potential enhances the spectral weightof the charge excitation in electron-doped systems. Furthermore, from a large scale density-matrix renor-malization group calculation, we find that the electron-doped system enhances small-momentum low-energy dynamical charge structure factor, whose energy is lower than that of spin excitation. This indi-cates a nontrivial mechanism of charge-spin coupling and superconductivity in electron-doped cuprates.This work has been done in collaboration with Kenji Tsutsui, Michiyasu Mori, Shigetoshi Sota, and SeijiYunoki.

∗Corresponding author: tohyama@rs.tus.ac.jp

36

MultiTechniques T2

X-ray and Neutron Scattering Studies of Lattice Dynamics Near theMetal-Insulator Transition in VO2

J. D. Budai∗1

1Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

Vanadium dioxide exhibits a well-studied, but poorly-understood, metal-insulator transition (MIT)just above room temperature. On cooling, the conductivity decreases by four orders of magnitude, andconcurrently the lattice structure changes from tetragonal (rutile) to monoclinic. The long-debated ori-gins of this MIT have focused on the competing roles of electronic (Mott) versus lattice (Peierls) corre-lations. An important missing piece of the VO2 puzzle is the role of lattice dynamics. Early calculationssuggested the presence of a soft-mode lattice instability at the tetragonal R-point. However, experimen-tal VO2 phonon dispersion curves have not been measured using conventional, single-crystal inelasticneutron scattering due to the incoherent neutron scattering cross-section of V atoms.

To help understand this MIT, we have used a synergistic suite of x-ray and neutron scattering tech-niques for a comprehensive determination of changes in S(Q,E) across the transition1. The Q-integratedphonon density of states (PDOS) using the neutron ARCS/SNS spectrometer revealed that the spectrumis considerably softer in the rutile metal than in the insulator. Importantly, the spectra enabled the firstdirect measurement of the change in vibrational entropy at the MIT, showing that phonons provide thedominant entropy contribution stabilizing the metallic phase. Further, x-ray thermal diffuse scattering atthe APS identified the rutile soft-phonon wavevectors as strong sheets of {111} scattering. Finally, weperformed inelastic x-ray scattering measurements at the APS HERIX beamline to obtain the first ex-perimental determination of individual VO2 dispersions and energy linewidths (phonon lifetimes). Theearly proposals of a soft mode transition at the R-point are incorrect. Instead, our Q- and E-resolved IXSdispersions revealed low-energy, strongly damped anharmonic transverse acoustic (TA) phonons acrossa broad range of reciprocal space. These short-lived, low-energy phonons are responsible for thermody-namically stabilizing the metallic phase at high temperatures. Comparing measurements with ab initiomolecular dynamics calculations, we find very good agreement. These first-principles calculations re-veal that increased occupation of particular vanadium orbitals triggers the Peierls instability, loweringthe energy and opening the insulating bandgap.

J. D. Budai, J. Hong et al, Nature 515, 535 (2014).Research supported by DOE Office of Basic Energy Sciences, Materials Sciences and Engineering

Division. APS and SNS facilities supported by DOE-BES.

∗Corresponding author: budaijd@ornl.gov

37

MultiTechniques T2

X-ray and Neutron Scattering Studies of Lattice Dynamics Near theMetal-Insulator Transition in VO2

J. D. Budai∗1

1Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA

Vanadium dioxide exhibits a well-studied, but poorly-understood, metal-insulator transition (MIT)just above room temperature. On cooling, the conductivity decreases by four orders of magnitude, andconcurrently the lattice structure changes from tetragonal (rutile) to monoclinic. The long-debated ori-gins of this MIT have focused on the competing roles of electronic (Mott) versus lattice (Peierls) corre-lations. An important missing piece of the VO2 puzzle is the role of lattice dynamics. Early calculationssuggested the presence of a soft-mode lattice instability at the tetragonal R-point. However, experimen-tal VO2 phonon dispersion curves have not been measured using conventional, single-crystal inelasticneutron scattering due to the incoherent neutron scattering cross-section of V atoms.

To help understand this MIT, we have used a synergistic suite of x-ray and neutron scattering tech-niques for a comprehensive determination of changes in S(Q,E) across the transition1. The Q-integratedphonon density of states (PDOS) using the neutron ARCS/SNS spectrometer revealed that the spectrumis considerably softer in the rutile metal than in the insulator. Importantly, the spectra enabled the firstdirect measurement of the change in vibrational entropy at the MIT, showing that phonons provide thedominant entropy contribution stabilizing the metallic phase. Further, x-ray thermal diffuse scattering atthe APS identified the rutile soft-phonon wavevectors as strong sheets of {111} scattering. Finally, weperformed inelastic x-ray scattering measurements at the APS HERIX beamline to obtain the first ex-perimental determination of individual VO2 dispersions and energy linewidths (phonon lifetimes). Theearly proposals of a soft mode transition at the R-point are incorrect. Instead, our Q- and E-resolved IXSdispersions revealed low-energy, strongly damped anharmonic transverse acoustic (TA) phonons acrossa broad range of reciprocal space. These short-lived, low-energy phonons are responsible for thermody-namically stabilizing the metallic phase at high temperatures. Comparing measurements with ab initiomolecular dynamics calculations, we find very good agreement. These first-principles calculations re-veal that increased occupation of particular vanadium orbitals triggers the Peierls instability, loweringthe energy and opening the insulating bandgap.

J. D. Budai, J. Hong et al, Nature 515, 535 (2014).Research supported by DOE Office of Basic Energy Sciences, Materials Sciences and Engineering

Division. APS and SNS facilities supported by DOE-BES.

∗Corresponding author: budaijd@ornl.gov

MultiTechniques T3

Different electronic and magnetic phases in iron-based chalcogenidesuperconductors

N. L. Saini∗1

1Dipartimento di Fisica, Sapienza Università di Roma, P.le Aldo Moro 2, 00185 Roma, Italy

Competing phases in layered structures are generally characterized by fluctuations of some electronicdegrees of freedom, making the functional properties of these materials highly susceptible to local struc-ture and disorder. Here, the case of the 122-type iron-based chalcogenides, showing a peculiar phaseseparation with coexisting filamentary metallic phase embedded in the insulating texture with large mag-netic moment and coexisting filamentary superconductivity, will be discussed. X-ray spectroscopy andscattering results with different physical parameters will be presented. Local magnetic moment associ-ated with the texture appearing with unusual temperature behavior and a large change across the super-conducting transition. The anomalous evolution is related with the appearance of an interface phase inthe phase-separated system revealed by space resolved x-ray scattering. Different phases are character-ized by distinct structural dynamics studied by coherent x-ray scattering. The role of magnetic textureand interface phases will be discussed with different spectroscopy and scattering data obtained in a widerange of temperature.

∗Corresponding author: Naurang.Saini@roma1.infn.it

38

XFEL T4

X-ray Emission Spectroscopy in Transition Metal Systemsusing an X-ray Free Electron Laser

Uwe Bergmann∗1

1SLAC National Accelerator Laboratory

A molecular level understanding of how transition metal complexes catalyze reactions has long beena grand challenge that is not only critically important for advancing efforts in developing a new genera-tion of environmentally sustainable industrial catalysts, including the fields of solar energy conversion,fuel cells and nitrogen fixation, it is central to the study of many important metalloenzymes in biology.Synchrotron radiation (SR) based X-ray spectroscopy methods have been at the center of studying tran-sition metal complexes for many years, specifically their electronic structure and ligand environment.Recently this research has been extended to X-ray free electrons lasers (XFELs), where ultrashort andultra-bright X-ray pulses have opened the door to investigate ultrafast phenomena as well as systemsbeyond the reach of the SR-based probe. We will review some of the recent studies where Kβ X-rayemission spectroscopy (XES) has been applied to various transition metal systems, at times simultane-ously with scattering/diffraction techniques.

We will further present recent data obtained at LCLS on stimulated X-ray emission spectroscopy(S-XES). This XFEL based technique has the potential to overcome two of the main limitations of X-ray emission spectroscopy, namely the lack of efficiency of the X-ray optics needed to capture a smallfraction of the 4π solid angle of emitted photons, and the lack of spectral sensitivity to small changes,limited by the 1s core-hole lifetime broadening as well as the multitude of spectral features in the X-rayemission signal.

Figure 1: Schematic for simultaneous collection of

photon-in photon-out and scattering signals.

∗Corresponding author: bergmann@slac.stanford.edu

39

XFEL T4

X-ray Emission Spectroscopy in Transition Metal Systemsusing an X-ray Free Electron Laser

Uwe Bergmann∗1

1SLAC National Accelerator Laboratory

A molecular level understanding of how transition metal complexes catalyze reactions has long beena grand challenge that is not only critically important for advancing efforts in developing a new genera-tion of environmentally sustainable industrial catalysts, including the fields of solar energy conversion,fuel cells and nitrogen fixation, it is central to the study of many important metalloenzymes in biology.Synchrotron radiation (SR) based X-ray spectroscopy methods have been at the center of studying tran-sition metal complexes for many years, specifically their electronic structure and ligand environment.Recently this research has been extended to X-ray free electrons lasers (XFELs), where ultrashort andultra-bright X-ray pulses have opened the door to investigate ultrafast phenomena as well as systemsbeyond the reach of the SR-based probe. We will review some of the recent studies where Kβ X-rayemission spectroscopy (XES) has been applied to various transition metal systems, at times simultane-ously with scattering/diffraction techniques.

We will further present recent data obtained at LCLS on stimulated X-ray emission spectroscopy(S-XES). This XFEL based technique has the potential to overcome two of the main limitations of X-ray emission spectroscopy, namely the lack of efficiency of the X-ray optics needed to capture a smallfraction of the 4π solid angle of emitted photons, and the lack of spectral sensitivity to small changes,limited by the 1s core-hole lifetime broadening as well as the multitude of spectral features in the X-rayemission signal.

Figure 1: Schematic for simultaneous collection of

photon-in photon-out and scattering signals.

∗Corresponding author: bergmann@slac.stanford.edu

XFEL T5

Orbital-specific mapping of chemical dynamics with x-rays

Philippe Wernet∗1

1Helmholtz-Zentrum Berlin

Charge and spin density changes at the metal sites of transition-metal complexes and in metallopro-teins determine reactivity and selectivity. To understand their function and to optimize complexes forphotocatalytic applications the changes of charge and spin densities need to be mapped and ultimatelycontrolled.

We used atom- and orbital-specific [1] x-ray free-electron laser spectroscopy and quantum chemicaltheory [2] to map the chemical dynamics of an iron-centered complex in solution on the femtosecondtime scale [3]. Resonant inelastic x-ray scattering (RIXS) at the Fe L-edge is used to probe the frontier-orbital interactions locally at the Fe site. Spin crossover and ligation are found to define the excited-statedynamics.

It is demonstrated how correlating orbital symmetry and orbital interactions with spin multiplicityallows for determining the reactivity of short-lived reaction intermediates. I will discuss how this com-plements approaches that probe structural dynamics and how it can be extended [4] to map the localchemical interactions and their dynamical evolution in metalloproteins.

Figure 1: Orbital-specific mapping of chemical

dynamics at the metal center of a transition-metal

complex with ultrafast x-rays

References[1] Ph. Wernet. Phys. Chem. Chem. Phys. 13, 16941 (2011).

[2] I. Josefsson et al. J. Phys. Chem. Lett. 3, 3565 (2012).

[3] Ph. Wernet et al. Nature 520, 78 (2015).

[4] R. Mitzner et al. J. Phys. Chem. Lett. 4, 3641 (2013).

∗Corresponding author: wernet@helmholtz-berlin.de

40

XFEL T6

Ultrafast dynamics in light-excited transition metal complexes revealedwith hard X-ray spectroscopy

György Vankó∗1, Martin Nielsen2, Wojciech Gawelda3, and Christian Bressler3

1Wigner Research Center for Physics, Hungarian Academy of Sciences2Danish Technical University, Physics Department, DK-2800, Lyngby, Denmark

3European XFEL Facility, Albert-Einstein Ring 19, D-22 761 Hamburg, Germany

Abstract

Photo-induced transformations of molecular systems are ubiquitous in various branches of chemistry,physics, molecular biology, and materials science. They are essential in photosynthesis and photocatal-ysis, and have high potential for molecular storage or switching devices, and light-harvesting systems.In order to design better performing functional molecules, understanding the elementary steps and theformation of transient species in related molecular reactions, phase transitions or biochemical function isinevitable. However, the traditional tool set of pump-probe experiments has several limitations, prevent-ing us from capturing many relevant details needed to fully understand the underlying ultrafast dynamics.

In principle all IXS tools can be utilized to probe the ultrafast dynamics in pump-probe experiments[1, 2]. Nevertheless, synchrotron-based studies make use of picosecond-long pulses, and thus lack thenecessary time resolution to unveil the ultrafast processes. The intense femtosecond X-ray pulses ofX-ray free electron lasers permit us to exploit the X-ray spectroscopy tools with the appropriate time res-olution, offering direct access to the changes in the charge, spin and nuclear degrees of freedom duringthe elementary physical processes of a chemical reaction, photophysical transformation, or biologicalfunction. We report on the implementation of hard X-ray spectroscopies in such time-resolved exper-iments, as well as their combination with X-ray diffuse scattering, which allows us to simultaneouslyaddress both the electronic and structural dynamics. Results obtained on light-excited transition-metal-based model systems for photoswitchable or light-harvesting functional molecules will be shown asexamples.[3, 4]

References[1] G. Vankó et al., Detailed Characterization of a Nanosecond-Lived Excited State: X-Ray and Theo-

retical Investigation of the Quintet State in Photoexcited [Fe(terpy)2]2+ , J. Phys. Chem. C 119 (2015)5888-5902.

[2] A. M. March et al., Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Tran-sient Species, J. Phys. Chem. C 119 (2015) 14571-14578.

[3] W. Zhang et al., Tracking excited-state charge and spin dynamics in iron coordination complexes,Nature 509 (2014) 345-348.

[4] S. E. Canton et al., Visualizing the Nonequilibrium Dynamics of Photoinduced Intramolecular Elec-tron Transfer with Femtosecond X-ray Pulses, Nature Communications 6 (2015) 6359.

∗Corresponding author: vanko.gyorgy@wigner.mta.hu

41

XFEL T6

Ultrafast dynamics in light-excited transition metal complexes revealedwith hard X-ray spectroscopy

György Vankó∗1, Martin Nielsen2, Wojciech Gawelda3, and Christian Bressler3

1Wigner Research Center for Physics, Hungarian Academy of Sciences2Danish Technical University, Physics Department, DK-2800, Lyngby, Denmark

3European XFEL Facility, Albert-Einstein Ring 19, D-22 761 Hamburg, Germany

Abstract

Photo-induced transformations of molecular systems are ubiquitous in various branches of chemistry,physics, molecular biology, and materials science. They are essential in photosynthesis and photocatal-ysis, and have high potential for molecular storage or switching devices, and light-harvesting systems.In order to design better performing functional molecules, understanding the elementary steps and theformation of transient species in related molecular reactions, phase transitions or biochemical function isinevitable. However, the traditional tool set of pump-probe experiments has several limitations, prevent-ing us from capturing many relevant details needed to fully understand the underlying ultrafast dynamics.

In principle all IXS tools can be utilized to probe the ultrafast dynamics in pump-probe experiments[1, 2]. Nevertheless, synchrotron-based studies make use of picosecond-long pulses, and thus lack thenecessary time resolution to unveil the ultrafast processes. The intense femtosecond X-ray pulses ofX-ray free electron lasers permit us to exploit the X-ray spectroscopy tools with the appropriate time res-olution, offering direct access to the changes in the charge, spin and nuclear degrees of freedom duringthe elementary physical processes of a chemical reaction, photophysical transformation, or biologicalfunction. We report on the implementation of hard X-ray spectroscopies in such time-resolved exper-iments, as well as their combination with X-ray diffuse scattering, which allows us to simultaneouslyaddress both the electronic and structural dynamics. Results obtained on light-excited transition-metal-based model systems for photoswitchable or light-harvesting functional molecules will be shown asexamples.[3, 4]

References[1] G. Vankó et al., Detailed Characterization of a Nanosecond-Lived Excited State: X-Ray and Theo-

retical Investigation of the Quintet State in Photoexcited [Fe(terpy)2]2+ , J. Phys. Chem. C 119 (2015)5888-5902.

[2] A. M. March et al., Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Tran-sient Species, J. Phys. Chem. C 119 (2015) 14571-14578.

[3] W. Zhang et al., Tracking excited-state charge and spin dynamics in iron coordination complexes,Nature 509 (2014) 345-348.

[4] S. E. Canton et al., Visualizing the Nonequilibrium Dynamics of Photoinduced Intramolecular Elec-tron Transfer with Femtosecond X-ray Pulses, Nature Communications 6 (2015) 6359.

∗Corresponding author: vanko.gyorgy@wigner.mta.hu

SX Expt.Frontier T7

High resolution soft-RIXS: recent achievements and future challenges

Giacomo Ghiringhelli∗1

1Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, I-20133 Milano,Italy

Resonant inelastic x-ray scattering (RIXS) in the 300-1500 eV energy range has become excep-tionally popular with the advent of high-resolution instruments. A couple of gratings in the beam linemonochromator and in the spectrometer can cover the full energy range, which includes the L2,3 edgesof 3d transition metals, the K edge of oxygen and the M4,5 edges of lanthanides. The high absorptioncoefficient and the technical need for micrometric beam spots on the sample surface allow working ontiny volume of material, such as ultra-thin films, superlattices and nano-patterned layers. Therefore theinitial scientific success of high resolution soft-RIXS, mainly obtained at the Cu L3 edge, has motivatedambitious projects of beam lines devoted to this technique in a number of storage rings and x-ray freeelectron lasers. The aim is the advanced study of the electronic and magnetic properties of a variety ofintriguing materials based on 3d transition metals and rare earths.

In my presentation, I will start from the most significant results in this field in the last period, includ-ing some of the very first spectra measured at ID32 of the ESRF using the ERIXS spectrometer, to discussthe new experimental challenges in the present and in the future of soft-RIXS: higher energy resolution,detection efficiency, sample manipulation and physical environment, polarimetry, time resolution andnon-linear phenomena

∗Corresponding author: giacomo.ghiringhelli@polimi.it

42

SX Expt.Frontier T8

Instrumental upgrades of the RIXS station at the ADRESS beamline ofthe Swiss Light Source

Thorsten Schmitt∗1, Leonard Nue1, Vladimir Strocov1, and Bernd Schmitt1

1Paul Scherrer Institut

The experimental development of the Resonant Inelastic X-ray Scattering (RIXS) technique in thesoft X-ray energy range has been tremendous during the last years. RIXS instruments at synchrotronradiation sources have recently boosted the scientific capabilities with soft X-ray RIXS. The ADRESSbeamline of the Swiss Light Source at the Paul Scherrer Institut and its RIXS spectrometer SAXEShave increased the resolving power for the incident and the outgoing X-ray beam to above 10’000.Such an extremely high spectral resolution and the possibility to rotate the spectrometer to differentscattering geometries allows for analysing the collective behavior of charge, orbital and spin excitationsby assessing their momentum dependence. New RIXS instruments with increased energy resolutionare currently in commissioning or on the way of being built at several synchrotron radiation facilitiesworld-wide.

We report on recent upgrades of the spectrometer grating optics, with which the detection efficiencyfor the inelastically scattered X-rays has been increased by a factor 5, albeit maintaining the resolv-ing power around 10’000. A new sample manipulator with 3 translational and 3 rotational degrees offreedom allows positioning samples with an accuracy of 5 µm and 0.05◦, respectively. This manipu-lator minimizes the thermal drift upon varying the temperature between 10 K and 340 K to below 20µm and avoids parasitic mechanical coupling between any of the rotations and translations. It will easeperforming highly reproducible momentum dependent RIXS scans.

The total RIXS spectrometer resolution at the ADRESS beamline is currently heavily limited bythe spatial resolution of the present CCD camera, contributing more than 50% to the total spectrometerenergy resolution. A custom made Electron Multiplying (EM) CCD camera will allow improved signal toreadout noise ratios making achievable a much faster read-out speed for reading a complete chip, whichis prerequisite for employment of event centroiding algorithms with reasonable duty cycles. We haverecently demonstrated that an effective spatial resolution of below 2 µm is possible in photon countingmode for such a CCD camera based on a commercially available chip. The camera will comprise of 3horizontally clustered chips in order to also increase the signal strength correspondingly.

∗Corresponding author: thorsten.schmitt@psi.ch

43

SX Expt.Frontier T8

Instrumental upgrades of the RIXS station at the ADRESS beamline ofthe Swiss Light Source

Thorsten Schmitt∗1, Leonard Nue1, Vladimir Strocov1, and Bernd Schmitt1

1Paul Scherrer Institut

The experimental development of the Resonant Inelastic X-ray Scattering (RIXS) technique in thesoft X-ray energy range has been tremendous during the last years. RIXS instruments at synchrotronradiation sources have recently boosted the scientific capabilities with soft X-ray RIXS. The ADRESSbeamline of the Swiss Light Source at the Paul Scherrer Institut and its RIXS spectrometer SAXEShave increased the resolving power for the incident and the outgoing X-ray beam to above 10’000.Such an extremely high spectral resolution and the possibility to rotate the spectrometer to differentscattering geometries allows for analysing the collective behavior of charge, orbital and spin excitationsby assessing their momentum dependence. New RIXS instruments with increased energy resolutionare currently in commissioning or on the way of being built at several synchrotron radiation facilitiesworld-wide.

We report on recent upgrades of the spectrometer grating optics, with which the detection efficiencyfor the inelastically scattered X-rays has been increased by a factor 5, albeit maintaining the resolv-ing power around 10’000. A new sample manipulator with 3 translational and 3 rotational degrees offreedom allows positioning samples with an accuracy of 5 µm and 0.05◦, respectively. This manipu-lator minimizes the thermal drift upon varying the temperature between 10 K and 340 K to below 20µm and avoids parasitic mechanical coupling between any of the rotations and translations. It will easeperforming highly reproducible momentum dependent RIXS scans.

The total RIXS spectrometer resolution at the ADRESS beamline is currently heavily limited bythe spatial resolution of the present CCD camera, contributing more than 50% to the total spectrometerenergy resolution. A custom made Electron Multiplying (EM) CCD camera will allow improved signal toreadout noise ratios making achievable a much faster read-out speed for reading a complete chip, whichis prerequisite for employment of event centroiding algorithms with reasonable duty cycles. We haverecently demonstrated that an effective spatial resolution of below 2 µm is possible in photon countingmode for such a CCD camera based on a commercially available chip. The camera will comprise of 3horizontally clustered chips in order to also increase the signal strength correspondingly.

∗Corresponding author: thorsten.schmitt@psi.ch

SX Expt.Frontier T9

A new beamline for soft x-ray resonant inelastic x-ray scattering at theESRF

N. B. Brookes∗1

1Eurpoean Synchrotron Radiation Facility

The new soft x-ray beamline for resonant inelastic x-ray scattering at the ESRF will be described.The design, technical status and first results will be discussed.

∗Corresponding author: brookes@esrf.fr

44

SX Expt.Frontier T10

High-Resolution Soft X-ray RIXS Using Active Gratings and EnergyCompensation

W. B. Wu1, H. Y. Huang2, H. S. Fung1, J. Okamoto1, H. W. Fu1, S. W. Lin1, C. C. Chiu1,D. J. Wang1, L. J. Huang1, T. C. Tseng1, S. C. Chung1, C. T. Chen1, and D. J. Huang∗1

1National Synchrotron Radiation Research Center, Hsinchu 30076, TAIWAN2National Tsing Hua University, Hsinchu 30013, TAIWAN

We have developed a unique technique for the high-efficiency and high-resolution beamline and spec-trometer of inelastic soft X-ray scattering (RIXS). This new technique is based on the energycompen-sation principle of grating dispersion. The design of the monochromator&ndash;spectrometer systemgreatly enhances the measurement efficiency at least by one order of magnitude. The setup comprisestwo bendable gratings to effectively diminish the defocus and coma aberrations. A test RIXS beamlineof this design has been constructed at Taiwan Light Source, showing total energy resolutions of 65 meVand 130 meV at 710 eV and 930 eV, respectively [1]. This test beamline has yielded successful RIXSexperiments of cuprate superconductors [2]. A new RIXS beamline based on this design will be estab-lished at Taiwan Photon Source. To reduce the grating surface deformation, a special grating bender isdesigned by adopting a multipoint scheme. A CCD detector with a sub-pixel spatial resolution througha centroid algorithm will be used. Our simulations indicate that the expected energy resolving power isbetter than 66000 at 530 eV and 45000 at 900 eV, respectively, with an efficiency one order of magnitudebetter than that of a conventional design.

References[1] C. H. Lai et al., “Highly efficient beamline and spectrometer for inelastic soft X-ray scattering at

high resolution,” J. Synchrotron. Rad. 21, 325 (2014).

[2] W. S. Lee et al., “Asymmetry of collective excitations in electron and hole-doped cuprate supercon-ductors,” Nature Physics 10, 883(2014).

∗Corresponding author: djhuang@nsrrc.org.tw

45

SX Expt.Frontier T10

High-Resolution Soft X-ray RIXS Using Active Gratings and EnergyCompensation

W. B. Wu1, H. Y. Huang2, H. S. Fung1, J. Okamoto1, H. W. Fu1, S. W. Lin1, C. C. Chiu1,D. J. Wang1, L. J. Huang1, T. C. Tseng1, S. C. Chung1, C. T. Chen1, and D. J. Huang∗1

1National Synchrotron Radiation Research Center, Hsinchu 30076, TAIWAN2National Tsing Hua University, Hsinchu 30013, TAIWAN

We have developed a unique technique for the high-efficiency and high-resolution beamline and spec-trometer of inelastic soft X-ray scattering (RIXS). This new technique is based on the energycompen-sation principle of grating dispersion. The design of the monochromator&ndash;spectrometer systemgreatly enhances the measurement efficiency at least by one order of magnitude. The setup comprisestwo bendable gratings to effectively diminish the defocus and coma aberrations. A test RIXS beamlineof this design has been constructed at Taiwan Light Source, showing total energy resolutions of 65 meVand 130 meV at 710 eV and 930 eV, respectively [1]. This test beamline has yielded successful RIXSexperiments of cuprate superconductors [2]. A new RIXS beamline based on this design will be estab-lished at Taiwan Photon Source. To reduce the grating surface deformation, a special grating bender isdesigned by adopting a multipoint scheme. A CCD detector with a sub-pixel spatial resolution througha centroid algorithm will be used. Our simulations indicate that the expected energy resolving power isbetter than 66000 at 530 eV and 45000 at 900 eV, respectively, with an efficiency one order of magnitudebetter than that of a conventional design.

References[1] C. H. Lai et al., “Highly efficient beamline and spectrometer for inelastic soft X-ray scattering at

high resolution,” J. Synchrotron. Rad. 21, 325 (2014).

[2] W. S. Lee et al., “Asymmetry of collective excitations in electron and hole-doped cuprate supercon-ductors,” Nature Physics 10, 883(2014).

∗Corresponding author: djhuang@nsrrc.org.tw

SX Expt.Frontier T11

Towards 10-meV Resolved Resonant Inelastic Soft X-ray Scattering atNSLS-II

Ignace Jarrige∗1

1National Synchrotron Light Source II, Brookhaven National Laboratory, PO Box 5000, UptonNY 19973, USA

The investigation of low-energy charge, spin and orbital dynamics in correlated electron systems,critical to our understanding of quantum phenomena in materials, has historically driven an internationalrace to push the energy resolution of RIXS to new limits. This race has recently taken a step forwardwith the construction of new soft x-ray beamlines equipped with next-generation spectrometers at variouslight sources including the ESRF, TPS, NSLS-II, DLS and MAX IV. The aim of these instruments is toexceed the current state-of-the-art resolution, ∼100 meV at 1000 eV.

At NSLS-II, the Soft Inelastic X-ray scattering beamline ("SIX") aspires to reach an energy resolutionof 10 meV at 1000 eV on both the beamline and the spectrometer. Meeting this goal while maintaining areasonable countrate requires overcoming a range of unprecedented challenges in optical and mechanicaldesign and fabrication. In this presentation we will review these challenges and our strategies for solvingthem. I will also give an overview of the current status of the SIX project.

∗Corresponding author: jarrige@bnl.gov

46

SX Expt.Frontier T12

Beamline I21 – Resonant Inelastic X-ray Scattering (RIXS) at DiamondLight

Ke-Jin Zhou∗1

1Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxon, OX11 0DE,United Kingdom

Resonant inelastic soft X-ray scattering (RIXS) [1, 2] is a powerful bulk-sensitive photon-in / photon-out spectroscopic and scattering probe of the electronic structure of condensed matter with elementalsensitivity. It is a unique tool for studying low energy excitations in complex correlated systems, be-ing sensitive to charge-, orbital-, spin-, and lattice-degrees of freedom [3-7]. Dedicated instrumentationfor soft X-ray RIXS with ultra-high resolution in energy and momentum spaces has become availablethereby enabling characterization of collective excitations such as magnons and phonons. In this presen-tation I will give a brief introduction of the I21-RIXS beamline which is currently under construction atDiamond Light Source in the UK. Details of the key beamline performance, the optical design and themechanical designs are to be presented.

References[1] A.Kotani and S.Shin, Rev. Mod. Phys. 73, 203 (2001)

[2] Luuk J. P. Ament, M van Veenendaal, and T. P., Devereaux et al., Rev. Mod. Phys. 83, 705 (2011)

[3] M. Le Tacon, G. Ghiringhelli, and J. Chaloupka et al., Nature Phys. 7, 725 (2011)

[4] J. Schlappa, K. Wohlfeld, and K. J. Zhou et al. Nature 485, 82 (2012)

[5] M. P. M. Dean, R. S. Springell, and C. Monney et al., Nature Mater. 11, 850 (2012)

[6] K. J. Zhou, Y. B. Huang, and C. Monney et al., Nature commun. 4, 1470 (2013)

[7] W. S. Lee, S. Johnston, B. Moritz et al., Phys. Rev. Lett. 110, 265502 (2013)

∗Corresponding author: Kejin.zhou@diamond.ac.uk

47

SX Expt.Frontier T12

Beamline I21 – Resonant Inelastic X-ray Scattering (RIXS) at DiamondLight

Ke-Jin Zhou∗1

1Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxon, OX11 0DE,United Kingdom

Resonant inelastic soft X-ray scattering (RIXS) [1, 2] is a powerful bulk-sensitive photon-in / photon-out spectroscopic and scattering probe of the electronic structure of condensed matter with elementalsensitivity. It is a unique tool for studying low energy excitations in complex correlated systems, be-ing sensitive to charge-, orbital-, spin-, and lattice-degrees of freedom [3-7]. Dedicated instrumentationfor soft X-ray RIXS with ultra-high resolution in energy and momentum spaces has become availablethereby enabling characterization of collective excitations such as magnons and phonons. In this presen-tation I will give a brief introduction of the I21-RIXS beamline which is currently under construction atDiamond Light Source in the UK. Details of the key beamline performance, the optical design and themechanical designs are to be presented.

References[1] A.Kotani and S.Shin, Rev. Mod. Phys. 73, 203 (2001)

[2] Luuk J. P. Ament, M van Veenendaal, and T. P., Devereaux et al., Rev. Mod. Phys. 83, 705 (2011)

[3] M. Le Tacon, G. Ghiringhelli, and J. Chaloupka et al., Nature Phys. 7, 725 (2011)

[4] J. Schlappa, K. Wohlfeld, and K. J. Zhou et al. Nature 485, 82 (2012)

[5] M. P. M. Dean, R. S. Springell, and C. Monney et al., Nature Mater. 11, 850 (2012)

[6] K. J. Zhou, Y. B. Huang, and C. Monney et al., Nature commun. 4, 1470 (2013)

[7] W. S. Lee, S. Johnston, B. Moritz et al., Phys. Rev. Lett. 110, 265502 (2013)

∗Corresponding author: Kejin.zhou@diamond.ac.uk

Focused Topic I:Energy Materials

and RelatedW1

Resonant Inelastic X-ray Scattering of transition metal oxides

Frank de Groot∗1

1Debye Institute of Nanomaterials Science, Utrecht University, Netherlands

An overview is given of RIXS of transition metal oxides, including soft x-ray 2p3d RIXS and hardx-ray 1s2p and 1s3p RIXS spectra [1, 2]. Within a band model, 1s2p RIXS can be described as theconvolution of the 1s x-ray absorption spectrum with the 1s2p x-ray emission spectrum, corrected forbroadening effects. If the experimental 1s2p RIXS plane can be simulated as such, it does not containany additional information. However the details of the convolution depend on both the Lorentzian andGaussian broadenings and to determine those reliably the 2D RIXS plane is necessary to decrease theuncertainties of the fit. Our intention is to develop a ‘RIXS plane tester’ that generates the 2D planefrom the 1s XAS and 1s2p XES spectra, which then can be compared with the experimental data. Inthe second part of the talk some recent examples of RIXS experiments will be shown. In 2p3d RIXSone scans through the 2p XAS edge and measures the optical excitation range. As an example, theRIXS spectra of CoO will be discussed. The experimental resolution of 100 meV allows the detailedobservation of the electronic structure. Applying 2p3d RIXS to a mixed valence system under workingconditions allows the detection of the optical spectrum of, for example, 1% Co2+ sites in a dominantCo3+ material. As example we analyse 2p3d RIXS of Co3O4 and compare it with a tetrahedral Co2+

system and an octahedral low-spin Co3+ system. In hard x-ray 1s2p RIXS we sow new RIXS-MCD dataon CrO2, which nicely shows the large MCD signal in the quadrupole peak and a much reduced MCDsignal in the non-local peak. This analysis also shows that the pre-edge structure in normal 1s XASspectrum of CrO2 is related almost completely to the non-local peak.

References[1] Core Level Spectroscopy of Solids, Frank de Groot and Akio Kotani (Taylor & Francis CRC press,

2008)

[2] Download the x-ray spectroscopy simulation software athttp://www.anorg.chem.uu.nl/CTM4XAS/

∗Corresponding author: f.m.f.degroot@uu.nl

48

Focused Topic I:Energy Materials

and RelatedW2

In-Situ/Operando Soft X-Ray Spectroscopy of Catalytic andElectrochemical Reactions

Jinghua Guo∗1

1Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

The energy materials and devices have been largely limited in a framework of thermodynamic andkinetic concepts or atomic and nanoscale. Synchrotron radiation based X-ray spectroscopic techniquesoffers unique characterization in fundamental science with in-situ/operando characterization for under-standing the physical and chemical interfacial processes. The presentation will show the developmentof in-situ/operando soft X-ray spectroscopy studies of catalytic and electrochemical reactions in recentyears, and how to overcome the challenge that soft X-rays cannot easily peek into the liquid electro-chemical cells under vacuum condition.

References[1] "Operando Spectroscopic Analysis of an Amorphous Cobalt Sulfide Hydrogen Evolution Electrocat-

alyst", Nikolay Kornienko, Joaquin Resasco, Nigel Becknell, Chang-Ming Jiang, Yi-Sheng Liu, KaiqiNie, Xuhui Sun, Jinghua Guo, Stephen Leone, Peidong Yang, J. Am. Chem. Soc. 137, 7448–7455(2015).

[2] "High-performance hybrid oxide catalyst of manganese and cobalt for low-pressure methanol syn-thesis", Cheng-Shian Li, Gérôme Melaet, Walter T. Ralston, Kwangjin An, Christopher Brooks, YifanYe, Yi-Sheng Liu, Junfa Zhu, Jinghua Guo, Selim Alayoglu and Gabor A. Somorjai, Nature Comm.6, 6538 (2015).

[3] "Potential-Induced Electronic Structure Changes in Supercapacitor Electrodes Observed by InOperando Soft X-Ray Spectroscopy", Michael Bagge-Hansen, Brandon C. Wood, Tadashi Ogitsu,Trevor M. Willey, Ich C. Tran, Arne Wittstock, Monika M. Biener, Matthew D. Merrill, Marcus A.Worsley, Minoru Otani, Cheng-Hao Chuang, David Prendergast, Jinghua Guo, Theodore F. Baumann,Tony van Buuren, Jürgen Biener, and Jonathan R. I. Lee, Adv. Mater. 27, 1512–1518 (2015).

[4] "The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy", JuanJ. Velasco-Velez, Cheng Hao Wu, Tod A. Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast andMiquel Salmeron, Science 346, 831-834 (2014).

[5] "Probing Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable EnergyApplications", Mukes Kapilashrami, Yanfeng Zhang, Yi-Sheng Liu, Anders Hagfeldt, and JinghuaGuo, Chem. Rev. 114, 9662-9707 (2014).

[6] "Combining in Situ NEXAFS Spectroscopy and CO2 Methanation Kinetics To Study Pt and CoNanoparticle Catalysts Reveals Key Insights into the Role of Platinum in Promoted Cobalt Catalysis",Simon K. Beaumont, Selim Alayoglu, Colin Specht, William D. Michalak, Vladimir V. Pushkarev,Jinghua Guo, Norbert Kruse, and Gabor A. Somorjai, J. Am. Chem. Soc. 136, 9898–9901 (2014).

∗Corresponding author: jguo@lbl.gov

49

Focused Topic I:Energy Materials

and RelatedW2

In-Situ/Operando Soft X-Ray Spectroscopy of Catalytic andElectrochemical Reactions

Jinghua Guo∗1

1Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

The energy materials and devices have been largely limited in a framework of thermodynamic andkinetic concepts or atomic and nanoscale. Synchrotron radiation based X-ray spectroscopic techniquesoffers unique characterization in fundamental science with in-situ/operando characterization for under-standing the physical and chemical interfacial processes. The presentation will show the developmentof in-situ/operando soft X-ray spectroscopy studies of catalytic and electrochemical reactions in recentyears, and how to overcome the challenge that soft X-rays cannot easily peek into the liquid electro-chemical cells under vacuum condition.

References[1] "Operando Spectroscopic Analysis of an Amorphous Cobalt Sulfide Hydrogen Evolution Electrocat-

alyst", Nikolay Kornienko, Joaquin Resasco, Nigel Becknell, Chang-Ming Jiang, Yi-Sheng Liu, KaiqiNie, Xuhui Sun, Jinghua Guo, Stephen Leone, Peidong Yang, J. Am. Chem. Soc. 137, 7448–7455(2015).

[2] "High-performance hybrid oxide catalyst of manganese and cobalt for low-pressure methanol syn-thesis", Cheng-Shian Li, Gérôme Melaet, Walter T. Ralston, Kwangjin An, Christopher Brooks, YifanYe, Yi-Sheng Liu, Junfa Zhu, Jinghua Guo, Selim Alayoglu and Gabor A. Somorjai, Nature Comm.6, 6538 (2015).

[3] "Potential-Induced Electronic Structure Changes in Supercapacitor Electrodes Observed by InOperando Soft X-Ray Spectroscopy", Michael Bagge-Hansen, Brandon C. Wood, Tadashi Ogitsu,Trevor M. Willey, Ich C. Tran, Arne Wittstock, Monika M. Biener, Matthew D. Merrill, Marcus A.Worsley, Minoru Otani, Cheng-Hao Chuang, David Prendergast, Jinghua Guo, Theodore F. Baumann,Tony van Buuren, Jürgen Biener, and Jonathan R. I. Lee, Adv. Mater. 27, 1512–1518 (2015).

[4] "The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy", JuanJ. Velasco-Velez, Cheng Hao Wu, Tod A. Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast andMiquel Salmeron, Science 346, 831-834 (2014).

[5] "Probing Optical Property and Electronic Structure of TiO2 Nanomaterials for Renewable EnergyApplications", Mukes Kapilashrami, Yanfeng Zhang, Yi-Sheng Liu, Anders Hagfeldt, and JinghuaGuo, Chem. Rev. 114, 9662-9707 (2014).

[6] "Combining in Situ NEXAFS Spectroscopy and CO2 Methanation Kinetics To Study Pt and CoNanoparticle Catalysts Reveals Key Insights into the Role of Platinum in Promoted Cobalt Catalysis",Simon K. Beaumont, Selim Alayoglu, Colin Specht, William D. Michalak, Vladimir V. Pushkarev,Jinghua Guo, Norbert Kruse, and Gabor A. Somorjai, J. Am. Chem. Soc. 136, 9898–9901 (2014).

∗Corresponding author: jguo@lbl.gov

Focused Topic I:Energy Materials

and RelatedW3

X-ray spectroscopic studies of materials for energy applications

Bernardo Barbiellini∗1

1Northeastern university

We have studied LixFePO4 olivine, LixMn2O4 spinel and LixCoO2 ceramic materials, which areused as cathodes in lithium batteries. The transition metal oxidation number can be monitored with theL-edge x-ray absorption spectroscopy (XAS) [1]. In general, XAS reveals the electronic structure ofunoccupied energy levels of the sample while x-ray emission spectroscopy (XES) gives the complemen-tary information about the occupied energy levels. All these spectra can be either predicted or verifiedby first-principles calculations. Moreover, the theory predicts that techniques based on inelastic x-rayscattering can be used to detect the elusive lithium. In particular, x-ray Compton scattering can directlyimage electronic orbitals associated with lithiation as demonstrated in a recent study of LixMn2O4 [2]. Sofar, we have shown that x-ray spectra can be successfully predicted using first-principles. Thus, we haveenabled a fundamental characterization of lithium battery materials involving spectroscopy and first-principles calculations. The detailed information we have obtained regarding the evolution of electronicstates will be indispensable for understanding and optimizing battery materials.

References[1] Xiaosong Liu, Jun Liu, Ruimin Qiao, Yan Yu, Hong Li, Liumin Suo, Yong-sheng Hu, Yi-De Chuang,

Guojiun Shu, Fangcheng Chou, Tsu-Chien Weng, Dennis Nordlund, Dimosthenis Sokaras, Yung JuiWang, Hsin Lin, Bernardo Barbiellini, Arun Bansil, Xiangyun Song, Zhi Liu, Shishen Yan, Gao Liu,Shan Qiao, Thomas J. Richardson, David Prendergast, Zahid Hussain, Frank M. F. de Groot, andWanli Yang, J. Am. Chem. 134 (2012) 13708.

[2] K. Suzuki, B. Barbiellini, Y. Orikasa, N. Go, H. Sakurai, S. Kaprzyk, M. Itou, K. Yamamoto, Y.Uchimoto, Yung Jui Wang, H. Hafiz, A. Bansil, Y. Sakurai, Phys. Rev. Lett. 114 (2015) 087401.

∗Corresponding author: b.amidei@neu.edu

50

Focused Topic I:Energy Materials

and RelatedW4

In situ and operando soft X-ray emission spectroscopy of non-Pt fuel cellcatalysts

Hideharu Niwa∗1

1Institute for Solid State Physics, The University of Tokyo

Polymer electrolyte fuel cells (PEFCs) have attracted much attention in terms of applications infuel cell vehicles and combined heat and power systems due to their high energy conversion efficiency.Carbon-based oxygen reduction catalysts show high oxygen reduction reaction (ORR) activities and areexpected to be cathode catalyst alternative to conventional Pt catalysts for PEFCs. The origin of theirORR activity should be clarified to enhance the activity.

We have developed a vacuum compatible fuel cell cell for in situ/operando soft X-ray emission spec-troscopy (XES) [1]. XES essentially provides element-specific information involving transition within aparticular element and is sensitive to valence electronic states of transition metals and light elements dueto dipole-allowed transition at L-edge of transition metals and at K-edge of light elements. Despite theabove potential advantages, very few experimental results using XES under in situ/operando conditionshave ever been reported, possibly due to the difficulty in the use of vacuum compatible soft X-rays.

Iron phthalocyanine (FePc) ink was used for in situ experiment under atmospheric gas condition andcarbon-based cathode catalysts prepared by pyrolyzing a mixture of FePc and phenolic resin were usedfor operando experiment under PEFCs working condition. In situ/operando XES measurements wereperformed at BL07LSU in SPring-8 using ultrahigh resolution soft X-ray emission spectrometer [2].

In situ Fe 2p XES spectra of FePc under atmospheric O2 and Ar gas conditions showed clearlydifferent energy loss features. This spectral change directly indicates oxygen adsorption to iron and acharge transfer between Fe 3d of FePc and the π∗ state of adsorbed O2. From operando Fe 2p XESspectra of FePc-based catalysts obtained at 1.0 V, it is found that an oxidized iron sites such as Fe-Nxsites exist and are active for oxygen adsorption, which is not expected from ex situ results in whichmetallic iron sites dominate. Detailed results and their ORR mechanism will be discussed.

References[1] H. Niwa et al., Electrochem. Commun. 35, 57 (2013).

[2] Y. Harada et al., Rev. Sci. Instrum. 83, 013116 (2012).

∗Corresponding author: hniwa@issp.u-tokyo.ac.jp

51

Focused Topic I:Energy Materials

and RelatedW4

In situ and operando soft X-ray emission spectroscopy of non-Pt fuel cellcatalysts

Hideharu Niwa∗1

1Institute for Solid State Physics, The University of Tokyo

Polymer electrolyte fuel cells (PEFCs) have attracted much attention in terms of applications infuel cell vehicles and combined heat and power systems due to their high energy conversion efficiency.Carbon-based oxygen reduction catalysts show high oxygen reduction reaction (ORR) activities and areexpected to be cathode catalyst alternative to conventional Pt catalysts for PEFCs. The origin of theirORR activity should be clarified to enhance the activity.

We have developed a vacuum compatible fuel cell cell for in situ/operando soft X-ray emission spec-troscopy (XES) [1]. XES essentially provides element-specific information involving transition within aparticular element and is sensitive to valence electronic states of transition metals and light elements dueto dipole-allowed transition at L-edge of transition metals and at K-edge of light elements. Despite theabove potential advantages, very few experimental results using XES under in situ/operando conditionshave ever been reported, possibly due to the difficulty in the use of vacuum compatible soft X-rays.

Iron phthalocyanine (FePc) ink was used for in situ experiment under atmospheric gas condition andcarbon-based cathode catalysts prepared by pyrolyzing a mixture of FePc and phenolic resin were usedfor operando experiment under PEFCs working condition. In situ/operando XES measurements wereperformed at BL07LSU in SPring-8 using ultrahigh resolution soft X-ray emission spectrometer [2].

In situ Fe 2p XES spectra of FePc under atmospheric O2 and Ar gas conditions showed clearlydifferent energy loss features. This spectral change directly indicates oxygen adsorption to iron and acharge transfer between Fe 3d of FePc and the π∗ state of adsorbed O2. From operando Fe 2p XESspectra of FePc-based catalysts obtained at 1.0 V, it is found that an oxidized iron sites such as Fe-Nxsites exist and are active for oxygen adsorption, which is not expected from ex situ results in whichmetallic iron sites dominate. Detailed results and their ORR mechanism will be discussed.

References[1] H. Niwa et al., Electrochem. Commun. 35, 57 (2013).

[2] Y. Harada et al., Rev. Sci. Instrum. 83, 013116 (2012).

∗Corresponding author: hniwa@issp.u-tokyo.ac.jp

Focused Topic I:Energy Materials

and RelatedW5

Redox reactions followed by RIXS

Pieter Glatzel∗1

1ESRF

Material scientist are constantly looking for techniques to better characterize their samples and areturning more and more to RIXS-related spectroscopies. Of particular interest is to monitor changesduring chemical reactions. Transition metal ions take part in chemical reactions by modifying theirligand environment and/or by changing their oxidation states. Such changes can manifest themselves invarious ways in the spectra: Screening effects will modify the energy levels and result in a shift of theabsorption edge. Electron-electron interactions give rise to multiplet effects that manifest themselves inrich spectral features. Finally, changes of the local atomic environment that often accompany changes ofoxidation states may result in edge shifts and modifications of the spectral intensities. Interpretation ofthe spectra remains an enormous challenge despite considerable improvement in theoretical modeling.An additional complication arises from the heterogeneity of the sample where the absorber elementoccurs in different chemical environments. The challenge for the spectroscopist is to extract informationfrom the spectra despite the complexity. This is almost always done by using model systems or qualitativearguments and only in few cases supported by calculations of the electronic structures. The presentationwill give some examples for the application of RIXS in the characterization of nanoparticles and activesites in catalysis.

Figure 1: Spectral changes at the Ce L3-edge mea-

sured for 3nm CeO2 nanoparticles when interacting

with H2O2.

References[1] Gallo, E. et al. Preference towards five-coordination in Ti silicalite-1 upon molecular adsorption.

Chemphyschem 14, 79&ndash;83 (2013).

[2] Gallo, E. &amp; Glatzel, P. Valence to Core X-ray Emission Spectroscopy. Adv. Mater. 26, 7730 –7746 (2014).

[3] Cafun, J.-D., Kvashnina, K. O., Casals, E., Puntes, V. F. &amp; Glatzel, P. Absence of Ce3+ sites inchemically active colloidal ceria nanoparticles. ACS Nano 7, 10726 – 10732 (2013).

∗Corresponding author: glatzel@esrf.fr

52

Focused Topic I:Energy Materials

and RelatedW6

Ground state potential energy surfaces and femtosecond dynamics aroundselected atoms from resonant inelastic x-ray scattering

Annette Pietzsch∗1, Simon Schreck1, Piter S. Miedema1, Brian Kennedy1, Conny Sathe3,Franz Hennies3, Thorsten Schmitt4, Vladimir N. Strocov4, Jan-Erik Rubensson5, and

Alexander Föhlisch1,2

1Helmholtz-Zentrum Berlin für Materialien und Energie2Universität Potsdam3MAX IV Laboratory4Paul Scherrer Institut

5Uppsala University

Thermally driven chemistry as well as materials’ functionality are determined by the potential energysurface of a systems electronic ground state. This makes the potential energy surface a central andpowerful concept in physics, chemistry and materials science. However, direct experimental access to thepotential energy surface locally around atomic centers and to its long-range structure are lacking. Herewe demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering (RIXS) at vibrationalresolution is utilized to determine ground state potential energy surfaces locally and detect long-rangechanges of the potentials that are driven by local modifications. We show how the general concept isapplicable not only to small isolated molecules such as O2 but also to strongly interacting systems suchas the hydrogen bond network in liquid water. The weak perturbation to the potential energy surfacethrough hydrogen bond formation is detected and translated into softening of the ground state potentialaround the coordinating atom[1, 2].

Through the core hole clock concept, RIXS also accesses dynamical information on the timescale ofthe core hole lifetime. We take sub-femtosecond snapshots of the electronic and structural properties ofwater molecules in the hydrogen bond network where we derive a strong dominance of nonsymmetricmolecules in liquid water in contrast to the gas phase and determine the fraction of highly asymmetricallydistorted molecules[3].

The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currentlyaccelerating and will enable broad application of the presented approach. With this multidimensionalpotential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

References[1] S. Schreck, A. Pietzsch, et al., Struct. Dyn. 1, 054901 (2014)

[2] S. Schreck, A. Pietzsch, et al., submitted (2015)

[3] A. Pietzsch et al., Phys. Rev. Lett 114, 088302 (2015)

∗Corresponding author: annette.pietzsch@helmholtz-berlin.de

53

Focused Topic I:Energy Materials

and RelatedW6

Ground state potential energy surfaces and femtosecond dynamics aroundselected atoms from resonant inelastic x-ray scattering

Annette Pietzsch∗1, Simon Schreck1, Piter S. Miedema1, Brian Kennedy1, Conny Sathe3,Franz Hennies3, Thorsten Schmitt4, Vladimir N. Strocov4, Jan-Erik Rubensson5, and

Alexander Föhlisch1,2

1Helmholtz-Zentrum Berlin für Materialien und Energie2Universität Potsdam3MAX IV Laboratory4Paul Scherrer Institut

5Uppsala University

Thermally driven chemistry as well as materials’ functionality are determined by the potential energysurface of a systems electronic ground state. This makes the potential energy surface a central andpowerful concept in physics, chemistry and materials science. However, direct experimental access to thepotential energy surface locally around atomic centers and to its long-range structure are lacking. Herewe demonstrate how sub-natural linewidth resonant inelastic soft x-ray scattering (RIXS) at vibrationalresolution is utilized to determine ground state potential energy surfaces locally and detect long-rangechanges of the potentials that are driven by local modifications. We show how the general concept isapplicable not only to small isolated molecules such as O2 but also to strongly interacting systems suchas the hydrogen bond network in liquid water. The weak perturbation to the potential energy surfacethrough hydrogen bond formation is detected and translated into softening of the ground state potentialaround the coordinating atom[1, 2].

Through the core hole clock concept, RIXS also accesses dynamical information on the timescale ofthe core hole lifetime. We take sub-femtosecond snapshots of the electronic and structural properties ofwater molecules in the hydrogen bond network where we derive a strong dominance of nonsymmetricmolecules in liquid water in contrast to the gas phase and determine the fraction of highly asymmetricallydistorted molecules[3].

The instrumental developments in high resolution resonant inelastic soft x-ray scattering are currentlyaccelerating and will enable broad application of the presented approach. With this multidimensionalpotential energy surfaces that characterize collective phenomena such as (bio)molecular function or high-temperature superconductivity will become accessible in near future.

References[1] S. Schreck, A. Pietzsch, et al., Struct. Dyn. 1, 054901 (2014)

[2] S. Schreck, A. Pietzsch, et al., submitted (2015)

[3] A. Pietzsch et al., Phys. Rev. Lett 114, 088302 (2015)

∗Corresponding author: annette.pietzsch@helmholtz-berlin.de

Focused Topic II:ExtremeConditions

W7

Inelastic X-ray Scattering under Extreme Pressures

Hokwang Mao∗1,2

1Center for High Pressure Science and Technology Advanced Research2Geophysical Laboratory, Carnegie Institution for Science

During the past two decades, an impressive array of synchrotron inelastic x-ray techniques has beendeveloped and integrated with high-pressure experimentations for understanding of atomic, electronic,and magnetic structures and their relationships to materials properties under pressure. High-pressure x-ray emission spectroscopy provides information on the filled electronic states of the compressed samples.High-pressure x-ray Raman spectroscopy reveals pressure-induced chemical bonding changes of the lightelements. High-pressure medium-resolution inelastic x-ray scattering spectroscopy accesses the high-energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons,and their dispersions. High-pressure high-resolution inelastic x-ray scattering spectroscopy accessesthe high-energy electronic phenomena, including electronic band structure, Fermi surface, excitons,plasmons, and their dispersions. High-pressure resonant inelastic x-ray scattering spectroscopy probesshallow core excitations, multiplet structures, and spin-resolved electronic structure. High-pressure nu-clear resonant x-ray spectroscopy provides phonon densities of state and time-resolved M&ouml;ssbauerinformation. These tools integrated with hydrostatic compression, laser heating, and cryogenic cool-ing, have enabled investigations of structural, vibrational, electronic, and magnetic properties that wereunimaginable in the past century. With the high-energy x-ray probes in-and-out the pressure vessel andanalyzing the energy loss, we can now study samples under extreme pressures in the soft x-ray to vuvenergy range and in the full momentum range that were previously only accessible at zero pressure andzero momentum, respectively. Some challenging examples include the electronic bandgap of hydrogen,excitonic dynamic of helium, and plasmon dynamic of sodium at extreme pressures.

∗Corresponding author: hmao@carnegiescience.edu

54

Focused Topic II:ExtremeConditions

W8

In situ characterization of the local coordination, oxidation, and spin stateof Earth materials at pressure and temperature

Christian Sternemann∗1, Christopher Weis1, Christian Schmidt2, Valerio Cerantola3,4,Christoph J. Sahle4, Georg Spiekermann2,5, Manuel Harder1,5, Metin Tolan1, and Max Wilke2

1Fakultät Physik / DELTA , Technische Universität Dortmund, D-44227 Dortmund, Germany2Section 3.3, Deutsches GeoForschungsZentrum, D-14473, Potsdam, Germany

3Bayrisches Geoinstitut, Universität Bayreuth, D-95440 Bayreuth, Germany4European Synchrotron Radiation Facility, F-38043 Grenoble Cedex, France

5Deutsches Elektronen-Synchrotron DESY, D-22607 Hamburg, Germany

The knowledge of the spin state, oxidation state, and local coordination is essential to characterize theEarth’s mantle materials as they strongly affect macroscopic properties such as density, sound velocity,viscosity, and conductivity. Besides well established methods like Mössbauer spectroscopy, optical spec-troscopy, and x-ray diffraction, in recent years inelastic x-ray scattering methods in general [1] emergedto a powerful tool for the in situ study of these properties both at high pressure and high temperatureusing diamond anvil cell in combination with resistive or laser heating. As an example, x-ray emissionspectroscopy was successfully applied to characterize the spin state of iron bearing minerals [2, 3] andx-ray Raman scattering to study e.g. coordination changes in glasses [4]. However, sometimes the ex-perimental results are difficult to interpret and can provide ambiguous results so that complementaryspectroscopic information is required. Here, we give some examples on how x-ray Raman scatteringcan be exploited in order to obtain such complementary information, i.e. on the spin state of a system[5] or on structural changes in the local atomic coordination [6]. Therefore, we present an x-ray Ramanscattering study of the high spin to low spin transition of siderite single crystal for pressures between 20and 50 GPa at the iron M2,3- and L2,3-edges and discuss measurements of the Na L2,3-edge in hydroussilicate melt (Na2Si3O7 with 10 wt% H2O) at about 1 MPa and 825 K.

References[1] W. Schülke, Electron dynamics by inelastic x-ray scattering, Oxford Univ. Press (2007).

[2] C. McCammon et al., High Press. Res. 33, 663 (2013).

[3] J. Badro, Annu. Rev. Earth Planet. Sci. 42, 231 (2014).

[4] S.K. Lee et al., Proc. Natl. Acad. Sci. 105, 7925 (2008).

[5] A. Nyrow, J.S. Tse, N. Hiraoka, S. Desgreniers, T. Büning, K. Mende, M. Tolan, M. Wilke, C.Sternemann, Appl. Phys. Lett. 104, 262408 (2014).

[6] A. Nyrow et al., Contrib. Mineral. Petrol. 167, 1012 (2014).

∗Corresponding author: christian.sternemann@tu-dortmund.de

55

Focused Topic II:ExtremeConditions

W8

In situ characterization of the local coordination, oxidation, and spin stateof Earth materials at pressure and temperature

Christian Sternemann∗1, Christopher Weis1, Christian Schmidt2, Valerio Cerantola3,4,Christoph J. Sahle4, Georg Spiekermann2,5, Manuel Harder1,5, Metin Tolan1, and Max Wilke2

1Fakultät Physik / DELTA , Technische Universität Dortmund, D-44227 Dortmund, Germany2Section 3.3, Deutsches GeoForschungsZentrum, D-14473, Potsdam, Germany

3Bayrisches Geoinstitut, Universität Bayreuth, D-95440 Bayreuth, Germany4European Synchrotron Radiation Facility, F-38043 Grenoble Cedex, France

5Deutsches Elektronen-Synchrotron DESY, D-22607 Hamburg, Germany

The knowledge of the spin state, oxidation state, and local coordination is essential to characterize theEarth’s mantle materials as they strongly affect macroscopic properties such as density, sound velocity,viscosity, and conductivity. Besides well established methods like Mössbauer spectroscopy, optical spec-troscopy, and x-ray diffraction, in recent years inelastic x-ray scattering methods in general [1] emergedto a powerful tool for the in situ study of these properties both at high pressure and high temperatureusing diamond anvil cell in combination with resistive or laser heating. As an example, x-ray emissionspectroscopy was successfully applied to characterize the spin state of iron bearing minerals [2, 3] andx-ray Raman scattering to study e.g. coordination changes in glasses [4]. However, sometimes the ex-perimental results are difficult to interpret and can provide ambiguous results so that complementaryspectroscopic information is required. Here, we give some examples on how x-ray Raman scatteringcan be exploited in order to obtain such complementary information, i.e. on the spin state of a system[5] or on structural changes in the local atomic coordination [6]. Therefore, we present an x-ray Ramanscattering study of the high spin to low spin transition of siderite single crystal for pressures between 20and 50 GPa at the iron M2,3- and L2,3-edges and discuss measurements of the Na L2,3-edge in hydroussilicate melt (Na2Si3O7 with 10 wt% H2O) at about 1 MPa and 825 K.

References[1] W. Schülke, Electron dynamics by inelastic x-ray scattering, Oxford Univ. Press (2007).

[2] C. McCammon et al., High Press. Res. 33, 663 (2013).

[3] J. Badro, Annu. Rev. Earth Planet. Sci. 42, 231 (2014).

[4] S.K. Lee et al., Proc. Natl. Acad. Sci. 105, 7925 (2008).

[5] A. Nyrow, J.S. Tse, N. Hiraoka, S. Desgreniers, T. Büning, K. Mende, M. Tolan, M. Wilke, C.Sternemann, Appl. Phys. Lett. 104, 262408 (2014).

[6] A. Nyrow et al., Contrib. Mineral. Petrol. 167, 1012 (2014).

∗Corresponding author: christian.sternemann@tu-dortmund.de

Focused Topic II:ExtremeConditions

W9

A bent Laue spectrometer for x-ray Raman and Compton scatteringstudies

Nozomu Hiraoka∗1

1National Synchrotron Radiation Research Center

Abstract

We are developing an IXS spectrometer optimized at 20 - 30 keV x-ray region. The spectrometerconsists of a bent Laue analyzer and a large-area multi-channel scintillation detector. The commissioninghas been successfully made and many experiments are being performed. Two examples of the applica-tions will be discussed.

I. X-ray Raman studies under high pressure.An advantage in X-ray Raman scattering is the transition matrix transforming from dipolar to multi-

polar as momentum Q increases. Nonetheless, it is sometimes hampered to measure a spectrum at low-Qor a small scattering angle if the sample includes heavy elements. The reason is that the transmissiongeometry is often restricted for such samples due to the short penetration length and thus one need toattempt the reflection geometry, being mostly problematic if the sample has poor surfaces or is in a com-plicated environment, typically in high pressure apparatus. The bent Laue spectrometer is advantageousin such cases because one can use higher energy x-rays having much longer penetration length.

II. Ultra high-resolution Compton studiesThe typical Compton scattering studies are performed at a 0.1 a.u. or 0.2 A-1 momentum resolution

using 100 keV x-rays. If the energy decreases down to 10 keV, one can easily get a higher instrumentalresolution by an order of magnitude but the actual resolution is limited due to the final states effect. Inorder to overcome the problem we need to increase the x-ray energy with maintaining the resolution ofE/dE=5000 - 10000. The possibility of such ultra-high resolution Compton studies will be discussedalong with several experimental data.

∗Corresponding author: hiraoka@spring8.or.jp

56

Summary W10

Conference Summary

Arun Bansil∗1

1Physics Department, Northeastern Univeristy, Boston, USA

Abstract

In summarizing IXS-2015, I will present an overview of the major themes in inelastic x-ray scatteringresearch discussed at the conference, and comment on areas that are likely to attract increased attention inour field in the future. I will also discuss a few selected highlights from the large body of work presentedat IXS2015 as exemplars of the progress made since IXS-2013.

∗Corresponding author: ar.bansil@neu.edu

57

Summary W10

Conference Summary

Arun Bansil∗1

1Physics Department, Northeastern Univeristy, Boston, USA

Abstract

In summarizing IXS-2015, I will present an overview of the major themes in inelastic x-ray scatteringresearch discussed at the conference, and comment on areas that are likely to attract increased attention inour field in the future. I will also discuss a few selected highlights from the large body of work presentedat IXS2015 as exemplars of the progress made since IXS-2013.

∗Corresponding author: ar.bansil@neu.edu

Poster Abstracts

58

Poster Abstracts Poster

Number Topics Abstract Title Presenter

R1 RIXS Study of d-d and charge transfer excitations in the single crystal (Ni0.40Mn0.60)TiO3 by resonant inelastic x-ray scattering

Ravindra Singh Solanki

R2 RIXS Observation of the flexoelectric origin of a SrTiO3 single crystal by resonant X-ray emission spectroscopy Cong Lu

R3 RIXS Covalent nature of the Ti-O bond in perovskite dielectrics revealed by X-ray absorption and emission spectroscopy

Nobuo Nakajima

R4 RIXS Electronic structure study of transition metal compounds using X-ray Raman scattering by core-excitation

Yasuhisa Tezuka

R5 RIXS Electronic structure of TiO2 nano-materials studied by resonant inelastic X-ray scattering

Cheng Hao Chuang

R6 RIXS High pressure RIXS investigation of the honeycomb iridate Li2IrO3 Patrick Clancy

R7 RIXS Magnetic excitations and orbital hybridization between transition metals and Iigands Quasi-1D Sr3NiIrO6

Jun Okamoto

R8 RIXS The electronic ground state of Sr2IrO4: a core level resonant inelastic X-ray scattering study Stefano Agrestini

R9 RIXS Magnetic excitations and phonons simultaneously studied by resonant inelastic X-ray scattering in optimally doped Bi1.5Pb0.55Sr1.6La0.4CuO6+δ

Yingying Peng

R10 RIXS Doping dependence of magnetic excitations and collective modes in the electron-doped cuprate superconductor Nd2−xCexCuO4

Laura Chaix

R11 RIXS Raman and fluorescence characteristics of resonant inelastic X-ray scattering from doped superconducting cuprates

Hsiao-Yu Huang

R12 RIXS Spectroscopic evidence for the local tetragonal distortion of magnetite Hsiao-Yu Huang

R13 RIXS Spin-flip enabled losses in RIXS: 3d-metal L vs O K edges of 3d-metal oxides Piter Miedema

R14 RIXS Applications of soft and hard X-ray RIXS to ferric model complexes Anselm Hahn

R15 RIXS Charge and spin-phonon coupling excitations in YBaCuFeO5 using inelastic x-ray and neutron scattering Chao-Hung Du

R16 RIXS Resonant inelastic x-ray scattering and related phenomena at the Ce L3-edge of Ce compounds – another look at the valence saga

Tsun-Kong Sham

R17 RIXS Studying the electronic structure of Gd-based MRI agents using resonant inelastic X-ray scattering spectroscopy

Yu-Cheng Shao

59

Poster Abstracts Poster

Number Topics Abstract Title Presenter

R1 RIXS Study of d-d and charge transfer excitations in the single crystal (Ni0.40Mn0.60)TiO3 by resonant inelastic x-ray scattering

Ravindra Singh Solanki

R2 RIXS Observation of the flexoelectric origin of a SrTiO3 single crystal by resonant X-ray emission spectroscopy Cong Lu

R3 RIXS Covalent nature of the Ti-O bond in perovskite dielectrics revealed by X-ray absorption and emission spectroscopy

Nobuo Nakajima

R4 RIXS Electronic structure study of transition metal compounds using X-ray Raman scattering by core-excitation

Yasuhisa Tezuka

R5 RIXS Electronic structure of TiO2 nano-materials studied by resonant inelastic X-ray scattering

Cheng Hao Chuang

R6 RIXS High pressure RIXS investigation of the honeycomb iridate Li2IrO3 Patrick Clancy

R7 RIXS Magnetic excitations and orbital hybridization between transition metals and Iigands Quasi-1D Sr3NiIrO6

Jun Okamoto

R8 RIXS The electronic ground state of Sr2IrO4: a core level resonant inelastic X-ray scattering study Stefano Agrestini

R9 RIXS Magnetic excitations and phonons simultaneously studied by resonant inelastic X-ray scattering in optimally doped Bi1.5Pb0.55Sr1.6La0.4CuO6+δ

Yingying Peng

R10 RIXS Doping dependence of magnetic excitations and collective modes in the electron-doped cuprate superconductor Nd2−xCexCuO4

Laura Chaix

R11 RIXS Raman and fluorescence characteristics of resonant inelastic X-ray scattering from doped superconducting cuprates

Hsiao-Yu Huang

R12 RIXS Spectroscopic evidence for the local tetragonal distortion of magnetite Hsiao-Yu Huang

R13 RIXS Spin-flip enabled losses in RIXS: 3d-metal L vs O K edges of 3d-metal oxides Piter Miedema

R14 RIXS Applications of soft and hard X-ray RIXS to ferric model complexes Anselm Hahn

R15 RIXS Charge and spin-phonon coupling excitations in YBaCuFeO5 using inelastic x-ray and neutron scattering Chao-Hung Du

R16 RIXS Resonant inelastic x-ray scattering and related phenomena at the Ce L3-edge of Ce compounds – another look at the valence saga

Tsun-Kong Sham

R17 RIXS Studying the electronic structure of Gd-based MRI agents using resonant inelastic X-ray scattering spectroscopy

Yu-Cheng Shao

R18 RIXS Novel resonant inelastic x-ray scattering instrumentation at the Advanced Light Source Yi-De Chuang

R19 RIXS Resonant inelastic X-ray scattering end-stations with soft X-ray and extreme ultraviolet source Shih-Wen Huang

N1 NIXS Accurate measurements of dielectric and optical functions of molecular Liquids in the VUV region using small-angle non-resonant inelastic X-ray scattering

Hisashi Hayashi

N2 NIXS Electronic structures of atoms and molecules probed by the high-resolution inelastic X-ray scattering Lin-Fan Zhu

N3 NIXS Newly proposed dipole (γ,γ) method to measure the optical oscillator strength Xu Kang

N4 NIXS The high energy collective electronic excitation in MoS2 single crystal investigated by inelastic X-ray scattering

Binbin Yue

N5 NIXS Nonresonant inelastic X-ray scattering spectra of reaction products in nonaqueous lithium-air batteries Chulho Song

N6 NIXS Toward understanding phonons in magnetic and non-magnetic phases of SrFe2As2 Naoki Murai

N7 NIXS CeRu4Sn6: a candiate for a strongly correlated material with nontrivial topology Andrea Severing

N8 NIXS Probing the structural modifications in glasses induced by temperature or pressure using non-resonant inelastic X-ray scattering

Gerald Lelong

E1 Extreme conditions

Role of valence fluctuation on the Ce-based heavy fermion supercondutors studied by resonant X-ray emission spectroscopy

Hitoshi Yamaoka

E2 Extreme conditions

Pressure-induced anomalous valence transition in YbCu5-based compounds probed by resonant X-ray emission spectroscopy

Hitoshi Yamaoka

E3 Extreme conditions

A complete high-to-low spin state transition of trivalent cobalt ion in octahedral symmetry in SrCo0.5Ru0.5O3-δ

Jin-Ming Chen

E4 Extreme conditions

Electronic and crystal structures of KxFe2-ySe2 under high pressure studied by X-ray emission spectroscopy and X-ray diffraction

Yoshiya Yamamoto

E5 Extreme conditions New transitory phases of silica under high pressure Qingyang Hu

E6 Extreme conditions

Observation of plasmons in liquid Rb at elevated temperatures Toru Hagiya

E7 Extreme conditions

The Frenkel Line: a direct experimental evidence for the new thermodynamic boundary Dima Bolmatov

H1 High resolution scattering

Element-specific phonon dispersion relations in a filled skutterudite SmFe4Sb12 Satoshi Tsutsui

H2 High resolution scattering

Hard X-ray spectroscopy on organometallic complexes using a high resolution multi-crystal Von-Hamos spectrometer

Manuel Harder

H3 High resolution scattering

Inelastic X-ray scattering as a probe of the polyamorphism of vitreous germania

Alessandro Cunsolo

60

H4 High resolution scattering

Single crystal elasticity of CaIrO3 and (Mg,Fe,Al)(Si,Al)O3 using inelastic X-ray scattering Hiroshi Fukui

C1 Compton scattering

Spin and orbital selective magnetization curves of Tb-Co film Akane Agui

C2 Compton scattering

Observing the half-metallic ferromagnetism of Co2MnSi through Compton scattering

Thomas Millichamp

C3 Compton scattering

The Fermi surface of the anti-perovskite superconductor MgCNi3 Stephen Dugdale

C4 Compton scattering

X-ray Compton scattering measurements of fluid rubidium Kazuhiro Matsuda

F1 Experimental frontier

The high resolution soft X-ray double stage Raman Spectrometer at FLASH

Siarhei Dziarzhytski

F2 Experimental frontier

A von Hamos X-ray spectrometer at PETRA III P64 beamline: design and applications Aleksandr Kalinko

F3 Experimental frontier

CLEAR X-ray spectrometer at ALBA Synchrotron Facility Laura Simonelli

F4 Experimental frontier

Realization of the core level emission analyzer and reflectometer at ALBA Dominique Heinis

F5 Experimental frontier

0.1-meV-resolution broadband imaging spectrographs for inelastic X-ray scattering Yuri Shvyd'ko

P1 Energy materials and related

Non-destructive measurement of in-operando lithium concentration in batteries via X-ray Compton scattering

Kosuke Suzuki

P2 Energy materials and related

Hydrogen desorption behavior of magnesium- and calcium-hydroxides Christoph Sahle

Q1 Theory Relativistic configuration interaction method for L2,3-edges and K-pre-edge RIXS of 3d transition metal oxides

Hidekazu Ikeno

Q2 Theory CTHFAM: A method for calculating photon spectroscopies using charge transfer hybridization full atomic multiplet model

Chunjing Jia

X1 XFEL Novel opportunities for sub-meV inelastic X-ray scattering at high repetition rate self-seeded X-ray free-electron lasers

Yuri Shvyd'ko

O1 Others New analyser crystal laboratory at the ESRF Roberto Verbeni

O2 Others An analyzer system for low energy-resolution fluorescence measurements Wolfgang Caliebe

O3 Others The newly-developed high-performance soft X-ray emission end station at sub-micro soft X-ray spectroscopy beam line Taiwan Photon Source

Yu-Fu Wang

61

H4 High resolution scattering

Single crystal elasticity of CaIrO3 and (Mg,Fe,Al)(Si,Al)O3 using inelastic X-ray scattering Hiroshi Fukui

C1 Compton scattering

Spin and orbital selective magnetization curves of Tb-Co film Akane Agui

C2 Compton scattering

Observing the half-metallic ferromagnetism of Co2MnSi through Compton scattering

Thomas Millichamp

C3 Compton scattering

The Fermi surface of the anti-perovskite superconductor MgCNi3 Stephen Dugdale

C4 Compton scattering

X-ray Compton scattering measurements of fluid rubidium Kazuhiro Matsuda

F1 Experimental frontier

The high resolution soft X-ray double stage Raman Spectrometer at FLASH

Siarhei Dziarzhytski

F2 Experimental frontier

A von Hamos X-ray spectrometer at PETRA III P64 beamline: design and applications Aleksandr Kalinko

F3 Experimental frontier

CLEAR X-ray spectrometer at ALBA Synchrotron Facility Laura Simonelli

F4 Experimental frontier

Realization of the core level emission analyzer and reflectometer at ALBA Dominique Heinis

F5 Experimental frontier

0.1-meV-resolution broadband imaging spectrographs for inelastic X-ray scattering Yuri Shvyd'ko

P1 Energy materials and related

Non-destructive measurement of in-operando lithium concentration in batteries via X-ray Compton scattering

Kosuke Suzuki

P2 Energy materials and related

Hydrogen desorption behavior of magnesium- and calcium-hydroxides Christoph Sahle

Q1 Theory Relativistic configuration interaction method for L2,3-edges and K-pre-edge RIXS of 3d transition metal oxides

Hidekazu Ikeno

Q2 Theory CTHFAM: A method for calculating photon spectroscopies using charge transfer hybridization full atomic multiplet model

Chunjing Jia

X1 XFEL Novel opportunities for sub-meV inelastic X-ray scattering at high repetition rate self-seeded X-ray free-electron lasers

Yuri Shvyd'ko

O1 Others New analyser crystal laboratory at the ESRF Roberto Verbeni

O2 Others An analyzer system for low energy-resolution fluorescence measurements Wolfgang Caliebe

O3 Others The newly-developed high-performance soft X-ray emission end station at sub-micro soft X-ray spectroscopy beam line Taiwan Photon Source

Yu-Fu Wang

RIXS R1

Study of d-d and charge transfer excitations in the single crystal(Ni0.40Mn0.60)TiO3by resonant inelastic x-ray scattering

R. S. Solanki∗1, S.-H. Hsieh1, H. T. Wang1, H. Tonomoto2, Okamoto Jun3,Di-Jing Huang3, T. Kimura2, C. H. Du1, and W. F. Pong1

1Departement of Physics, Tamkang University, Tamsui, Taiwan2Division of Materials Physics, Graduate School of Engineering Science, Osaka University,

Toyonaka, Osaka, Japan3National Synchrotron Radiation and Research Centre (NSRRC), Hsinchu, Taiwan

The resonant inelastic x-ray scattering (RIXS) technique is gaining importance recently because ofthe improvements in the instrumental resolutions and its potentiality to probe low energy excited statesdue to d-d and f-f excitations, charge transfer excitations, spin-flip and exchange excitations. Also, RIXSspectra of strongly correlated electron systems have been analyzed extensively to correctly describe theirelectronic and magnetic structure. In the present work, we use resonant inelastic x-ray scattering (RIXS)to study the d-d and charge transfer excitations in the transition metal compound (Ni0.40Mn0.60)TiO3(NMTO40) [1, 2]. It is paramagnetic at room temperature and shows an ilmenite structure in rhombo-hedral R-3 space group. NMTO40 has attracted a lot of attention recently due to the presence of linearmagnetoelectric (ME) effect in the spin-glass state stable below ∼10K [1]. RIXS patterns on the singlecrystal NMTO40 have been collected close to the Ni and Mn L3,2-absorption edges. Experimentallyobserved spectral features corresponding to d-d excitations can be successfully interpreted in terms ofcrystal field multiplet theory in the octahedral crystal field (Oh) developed by Tanabe and Sugano. Thesespectral features have been further used to calculate the crystal-field strength (10Dq) and Racah param-eters B and C characterizing 3d-3d Coulomb repulsion. According to the Ni and Mn L3-edge RIXS,we get two sets of parameters crystal field strength, 10Dq (0.90 and 0.9262 eV) and Racah B (0.10 and0.0614 eV) and C (0.495 and 0.5352 eV), respectively. The different values of these parameters forNMTO40 may be associated with the element-specific sensitivity of RIXS. In addition to d-d excitationsin NMTO40, we have observed a broad feature around -6.0 eV in the RIXS spectra collected at Ni L3-edge. These type of features have also been observed in NiO and are attributed to the charge-transfer(CT) excitations arising from the transfer of charge from oxygen to Ni2+.

References[1] Y. Yamaguchi, T. Nakano, Y. Nozue, and T. Kimura, Phys. Rev. Lett. 108, 057203 (2012).

[2] Y. Yamaguchi and T. Kimura, Nat. Comm. 4, 2063 (2013).

∗Corresponding author: ravin.so85@gmail.com

62

RIXS R2

Observation of the flexoelectric origin of a SrTiO3 single crystal byresonant X-ray emission spectroscopy

Cong Lu∗1, Nobuo Nakajima1, Shuhei Kawakami1, Chisato Temba1, Sota Ono1, and HiroshiMaruyama1

1Graduate School of Science, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima739-8526, Japan

The flexoelectricity is strain-gradient-induced spontaneous polarization, which can exist not only innon-centrosymmetric materials but also in centrosymmetric materials. This fact broadens the selectionof flexoelectric materials. A flexoelectric coefficient will be large in high permittivity materials. SrTiO3is a natural choice for studying flexoelectricity, since it has sufficiently high permittivity. In contrast withmacroscopic electromechanical response of SrTiO3, microscopic information regarding the flexoelectricresponse remains in a primitive state.

Figure 1 shows Ti Kβ resonant X-ray emission (RXE) spectra of a SrTiO3 single crystal at roomtemperature in no-bending (flat) and bending conditions. The excitation energy was set at 4983.0 eV.The bending condition was established by applying uniaxial strain using a three-point bending methodas shown in the inset. In the range between the elastic and Kβ 2,5 peaks, there exist two peaks caused bycharge-transfer (CT) excitations from O 2p state to Ti 3d state in both conditions. However, a reductionof the intensity as well as the energy-shift to higher transfer-energy side was observed in the CT2 peak byapplying bending pressure. This trend is opposite to our previous RXE spectra studies; local polarizationis not induced by bending. A displace-type mechanism was assumed to account for the ferroelectricorder in our previous studies. Given the reported flexoelectricity is evident, another mechanism such asorder-disorder type mechanism should be proposed.

Figure 1: Bent-degree variation of Ti Kβ RXE

spectra between Kβ2,5 and elastic peaks.

∗Corresponding author: faithcong@hiroshima-u.ac.jp

63

RIXS R2

Observation of the flexoelectric origin of a SrTiO3 single crystal byresonant X-ray emission spectroscopy

Cong Lu∗1, Nobuo Nakajima1, Shuhei Kawakami1, Chisato Temba1, Sota Ono1, and HiroshiMaruyama1

1Graduate School of Science, Hiroshima University, 1-3-1 Kagamiyama, Higashihiroshima739-8526, Japan

The flexoelectricity is strain-gradient-induced spontaneous polarization, which can exist not only innon-centrosymmetric materials but also in centrosymmetric materials. This fact broadens the selectionof flexoelectric materials. A flexoelectric coefficient will be large in high permittivity materials. SrTiO3is a natural choice for studying flexoelectricity, since it has sufficiently high permittivity. In contrast withmacroscopic electromechanical response of SrTiO3, microscopic information regarding the flexoelectricresponse remains in a primitive state.

Figure 1 shows Ti Kβ resonant X-ray emission (RXE) spectra of a SrTiO3 single crystal at roomtemperature in no-bending (flat) and bending conditions. The excitation energy was set at 4983.0 eV.The bending condition was established by applying uniaxial strain using a three-point bending methodas shown in the inset. In the range between the elastic and Kβ 2,5 peaks, there exist two peaks caused bycharge-transfer (CT) excitations from O 2p state to Ti 3d state in both conditions. However, a reductionof the intensity as well as the energy-shift to higher transfer-energy side was observed in the CT2 peak byapplying bending pressure. This trend is opposite to our previous RXE spectra studies; local polarizationis not induced by bending. A displace-type mechanism was assumed to account for the ferroelectricorder in our previous studies. Given the reported flexoelectricity is evident, another mechanism such asorder-disorder type mechanism should be proposed.

Figure 1: Bent-degree variation of Ti Kβ RXE

spectra between Kβ2,5 and elastic peaks.

∗Corresponding author: faithcong@hiroshima-u.ac.jp

RIXS R3

Covalent nature of the Ti-O bond in perovskite dielectrics revealed byx-ray absorption and emission spectroscopy

Nobuo Nakajima∗1, Shuhei Kawakami1, Cong Lu1, Hiroshi Maruyama1,Yasuhisa Tezuka2, and Kozo Okada3

1Graduate School of Science, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima739-8526, Japan

2Graduate School of Science and Technology, Hirosaki University, 3 Bunkyo, Hirosaki036-8561, Japan

3Graduate School of Natural Science and Technology Okayama University, 3-1-1Tsushima-naka, Okayama 700-8530, Japan

The covalent bonding between a titanium cation and its surrounding oxygen anions is a crucial factorthat determines the dielectric properties of ABO3-type perovskite titanates [1, 2]. Several energy levelsare created through hybridization, therefore, the energy-level scheme of the Ti-O hybrid orbitals is es-sential to describe the relationship between covalency and dielectric properties. Resonant x-ray emission(RXE) spectroscopy is a suitable method to probe the bonding nature of a resonating atom, especiallythrough the second-order perturbation process mediated by charge-transfer (CT) excitations.

Figure 1 shows a Ti Kβ RXE spectrum of a BaTiO3 single crystal under an applied electric fieldof 1 kV/mm along the c-axis [3]. Besides four fluorescence peaks (Kβ 1,3, Kβ ’, Kβ”, and Kβ 2,5), twoCT peaks (CT1 and CT2) are observed. The charge-transfer energy of the CT1 peak is influence bythe average Ti-O bond strength in a unit cell, while the CT2 peak intensity is directly related to theoff-centering of the Ti ion in an oxygen octahedron.

Figure 1: Ti Kβ RXE spectra of a BaTiO3 single

crystal under Eappl=1 kV/mm // c-axis. The assign-

ment of each peak is also labeld. Inset: Energy-level

scheme of a TiO6 cluster based on configuration in-

teraction theory [4].

References[1] R. E. Cohen, Nature 358, 136 (1992).

[2] Y. Kuroiwa et al.,Phys. Rev. Lett. 87, 217601 (2001).

[3] Y. Isohama, N. Nakajima et al., Jpn. J. Appl.Phys. 50, 09NE04 (2011).

[4] N. Nakajima et al., Phys. Rev. B 86, 224114 (2012).

∗Corresponding author: nobuo@hiroshima-u.ac.jp

64

RIXS R4

Electronic structure study of Transition Metal Compounds using X-rayRaman Scattering by Core-Excitation

Yasuhisa Tezuka∗1, Yuto Yokouchi1, Seiya Nakamoto1, Hojun Im1,Takao Watanabe1, Shunsuke Nozawa2, Nobuo Nakajima3, and

Toshiaki Iwazumi4

1Grad. Sch. of Sci. and Tech., Hirosaki Univ., Hirosaki, Aomori 036-8561, Japan2Photon Factory, IMSS, KEK, 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan

3Grad. Sch. of Sci., Hiroshima Univ., Higashihiroshima, Hiroshima 739-8526, Japan4Grad. Sch. of Eng., Osaka Pref. Univ., Sakai 599-8531, Japan

Several types of transition metal (TM) compounds were studied using X-ray Raman scattering (XRS)by elementary excitations like TM 2p3d or 2p4p (underline denote core-hole [1]. XRS spectra wereobserved using X-ray spectrometer (ESCARGOT) at beamline BL7C and 15B in Photon Factory, KEK.

Figure 1 shows XRS spectra of A-site ordered perovskite CaCu3Ti4O12 (CCTO). The CCTO shows agiant dielectric constant (∼105) over a wide temperature range from about 100 to 600K and the dielectricconstant decreases to one-hundredth without structural phase transition at the temperature under about100K [2]. In this study, temperature dependence of XRS spectra of polycrystalline CCTO was observedin the temperature range between RT and 20K. The figure is a comparison between the Cu K resonantXRS spectra of CCTO observed at RT and 30K. These spectra were excited at prepeak of Cu K XAFS.The figure shows the peaks at about 930 and 950 eV (∗) become weak at 30K. Since such peaks arespecific peak of the divalent Cu-compounds [3], these peaks should reflect unoccupied Cu 3d state. Thisresult suggests that electron numbers in Cu 3d state increase at low temperature. In the case of Ti Kresonance, Ti 3d state increase at low temperature, too.

Figure 1: XRS of CCTO

References[1] Y. Tezuka, et al., J. Phys. Soc. Jpn. 83, 014707 (2014).

[2] A.P. Ramirez, et al., Solid State Commun. 115, 217 (2000).

[3] G. Döring, et al., Phys. Rev. B70, 085115 (2004)

∗Corresponding author: tezuka@hirosaki-u.ac.jp

65

RIXS R4

Electronic structure study of Transition Metal Compounds using X-rayRaman Scattering by Core-Excitation

Yasuhisa Tezuka∗1, Yuto Yokouchi1, Seiya Nakamoto1, Hojun Im1,Takao Watanabe1, Shunsuke Nozawa2, Nobuo Nakajima3, and

Toshiaki Iwazumi4

1Grad. Sch. of Sci. and Tech., Hirosaki Univ., Hirosaki, Aomori 036-8561, Japan2Photon Factory, IMSS, KEK, 1-1 Oho, Tsukuba, Ibaraki 305-0801, Japan

3Grad. Sch. of Sci., Hiroshima Univ., Higashihiroshima, Hiroshima 739-8526, Japan4Grad. Sch. of Eng., Osaka Pref. Univ., Sakai 599-8531, Japan

Several types of transition metal (TM) compounds were studied using X-ray Raman scattering (XRS)by elementary excitations like TM 2p3d or 2p4p (underline denote core-hole [1]. XRS spectra wereobserved using X-ray spectrometer (ESCARGOT) at beamline BL7C and 15B in Photon Factory, KEK.

Figure 1 shows XRS spectra of A-site ordered perovskite CaCu3Ti4O12 (CCTO). The CCTO shows agiant dielectric constant (∼105) over a wide temperature range from about 100 to 600K and the dielectricconstant decreases to one-hundredth without structural phase transition at the temperature under about100K [2]. In this study, temperature dependence of XRS spectra of polycrystalline CCTO was observedin the temperature range between RT and 20K. The figure is a comparison between the Cu K resonantXRS spectra of CCTO observed at RT and 30K. These spectra were excited at prepeak of Cu K XAFS.The figure shows the peaks at about 930 and 950 eV (∗) become weak at 30K. Since such peaks arespecific peak of the divalent Cu-compounds [3], these peaks should reflect unoccupied Cu 3d state. Thisresult suggests that electron numbers in Cu 3d state increase at low temperature. In the case of Ti Kresonance, Ti 3d state increase at low temperature, too.

Figure 1: XRS of CCTO

References[1] Y. Tezuka, et al., J. Phys. Soc. Jpn. 83, 014707 (2014).

[2] A.P. Ramirez, et al., Solid State Commun. 115, 217 (2000).

[3] G. Döring, et al., Phys. Rev. B70, 085115 (2004)

∗Corresponding author: tezuka@hirosaki-u.ac.jp

RIXS R5

Electronic structure of TiO2 nano-materials studied by resonant inelasticX-ray scattering

ChengHao Chuang∗1, Chieh-Ming Chen1, Yu-Cheng Shao1, Chih-Ming Chang1, Sheraz Gul2,Gongming Wang2, Jun Miyawaki3, Hideharu Niwa3, Ping-Hung Yeh1, Yoshihisa Harada3,

Jin-Ming Chen4, Way-Faung Pong1, and Jinghua Guo5

1Department of Physics, Tamkang University, Taiwan2Department of Chemistry and Biochemistry, University of California, Santa Cruz, USA

3The institute for Solid State Physics, The University of Tokyo, Japan4National Synchrotron Radiation Research Center, 300 Hsinchu, Taiwan

5Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California94720, USA

The nominally 3d0 system in TiO2 compounds behaves the mixing state of Ti 3d0 and 3d1L con-figuration for the initial and final state of resonant inelastic X-ray scattering (RIXS), while Ti 2p53d1

and 2p53d2L configurations as the intermediate states interacts the matters of electron transition andde-excitation schemes in the degrees of spin, charge, electron, and phonon. The orbital hybridization(bonding, nonbonding, and antibonding) and charge-transfer interaction (between Ti and O site) can bedetermined by the inelastic scattering process.[1, 2] Here, nanoparticles (NPs) scale of TiO2 is regardedto utilize some unique points (e.g. high surface-to-volume ratio, fast charge transport, tunable energylevel, and photoresponse efficiency) for various applications of photocatalysis, biosensor, Li-ion batter-ies, and photoelectrochemcial water splitting.[2,3,4,5] To concern the following structural distortion, latticedefects/vacancy, and crystal-field splitting in the complex nanomaterials, it is of important to study notonly the element-related valence band but also the role of intermediate state (the pair of core hole andconduction electron) involving the electron-phonon and electron-electron interactions at the intermediatestate.[6, 7] Several emitted transitions are indicative of yielding involved inelastic behavior as a functionof incident X-ray energy, in particular on-resonant absorption enhancement. The Raman features of Ti3+

state in RIXS profiles are derived from the defective TiO2 NP, forming the electron interference at theintermediated state during the core-hole life time, which is on/off resonated with the control of excitationenergies. By virtue of the element-related analysis, the delocalized electron and phonon decay mode areboth visualized by the strong correlation between Ti 3d and O 2p orbitals of TiO2 NP.

∗Corresponding author: chchuang@mail.tku.edu.tw

66

RIXS R6

High Pressure RIXS Investigation of the Honeycomb Iridate Li2IrO3

J.P. Clancy∗1, H. Gretarsson1, J.A. Sears1, Y. Ding2, M.H. Upton2, J. Kim2,Y. Singh3, S. Manni4, P. Gegenwart4, S. Desgreniers5, and Y.-J. Kim1

1University of Toronto2Argonne National Laboratory

3IISER Mohali4University of Augsburg

5University of Ottawa

The honeycomb lattice iridates A2IrO3 (A = Li, Na) are two of the most promising experimentalcandidates for the realization of Kitaev model physics. This exactly solvable model, which describes aspin 1

2 honeycomb lattice with strongly anisotropic, bond-dependent magnetic interactions, is notable forsupporting a quantum spin liquid ground state with exotic anyonic excitations. Although the observationof long-range magnetic order (TN ∼ 15 K) excludes a “pure” Kitaev description of A2IrO3, there aremany “extended” Kitaev models (which include contributions such as isotropic Heisenberg exchange,further-neighbor interactions, symmetric off-diagonal exchange, and structural distortions) that may bemore relevant for these materials. As a result, there is considerable interest in potential strategies for“tuning” A2IrO3 closer to the Kitaev limit. We have carried out complementary resonant inelastic x-rayscattering (RIXS) and x-ray powder diffraction (XPD) measurements on Li2IrO3 in order to determinehow the crystal structure and characteristic excitations of this material evolve as a function of appliedpressure (up to P = 10 GPa). We find evidence of a significant pressure-induced structural distortion,which is accompanied by dramatic changes in the d-d excitations and the crystal electric field splitting.These results suggest that applied pressure will not provide an appropriate route towards Kitaev physicsin A2IrO3.

∗Corresponding author: pclancy@physics.utoronto.ca

67

RIXS R6

High Pressure RIXS Investigation of the Honeycomb Iridate Li2IrO3

J.P. Clancy∗1, H. Gretarsson1, J.A. Sears1, Y. Ding2, M.H. Upton2, J. Kim2,Y. Singh3, S. Manni4, P. Gegenwart4, S. Desgreniers5, and Y.-J. Kim1

1University of Toronto2Argonne National Laboratory

3IISER Mohali4University of Augsburg

5University of Ottawa

The honeycomb lattice iridates A2IrO3 (A = Li, Na) are two of the most promising experimentalcandidates for the realization of Kitaev model physics. This exactly solvable model, which describes aspin 1

2 honeycomb lattice with strongly anisotropic, bond-dependent magnetic interactions, is notable forsupporting a quantum spin liquid ground state with exotic anyonic excitations. Although the observationof long-range magnetic order (TN ∼ 15 K) excludes a “pure” Kitaev description of A2IrO3, there aremany “extended” Kitaev models (which include contributions such as isotropic Heisenberg exchange,further-neighbor interactions, symmetric off-diagonal exchange, and structural distortions) that may bemore relevant for these materials. As a result, there is considerable interest in potential strategies for“tuning” A2IrO3 closer to the Kitaev limit. We have carried out complementary resonant inelastic x-rayscattering (RIXS) and x-ray powder diffraction (XPD) measurements on Li2IrO3 in order to determinehow the crystal structure and characteristic excitations of this material evolve as a function of appliedpressure (up to P = 10 GPa). We find evidence of a significant pressure-induced structural distortion,which is accompanied by dramatic changes in the d-d excitations and the crystal electric field splitting.These results suggest that applied pressure will not provide an appropriate route towards Kitaev physicsin A2IrO3.

∗Corresponding author: pclancy@physics.utoronto.ca

RIXS R7

Magnetic excitations and orbital hybridization between Transition metalsand ligands Quasi-1D Sr3NiIrO6

J. Okamoto∗1, W. B. Wu1, H. Ishii1, Z. Y. Chen1, F. H. Chang1, H. J. Lin1,C. T. Chen1, N. Hiraoka1, Y. F. Liao1, Y. H. Wu1, K. L. Yu1, K. D. Tsuei1,C. W. Pao1, J. L. Chen1, J. F. Lee1, Y. C. Chuang1, G. Y. Guo2, Q. Jiang3,

S.-W. Cheong4, S. Ishihara5, and D. J. Huang1

1National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan2Department of Physics, National Taiwan University, Tapei 10617, Taiwan

3Pohang University of Science and Technology, Pohang 790-784, Korea4Rutgers Center for Emergent Materials and Department of Physics and Astronomy, Rutgers

University, Piscataway, New Jersey 07754, USA5Department of Physics, Tohoku University, Sendai 980-8578, Japan

Sr3NiIrO6 is a 5d transition-metal Ir oxides with a long chain which contains NiO6 trigonal prismand IrO6 octahedron alternatively along the c-axis.[1] Spins of Ir and Ni ions align antiparallel alongc axis below 85 K and make quasi-1 dimensional Ising spin chains.[2, 3] It attracts interests to studyhow the magnetic interaction in quasi-1 dimensional structure affects on the electronic structures. Inaddition, the Ir 5d electronic structures in Sr3NiIrO6 are also affected by strong spin-orbit coupling anddistorted crystal field effect of IrO6 octahedron like Sr3CuIrO6.[4] We have studied the electronic struc-tures of Sr3NiIrO6 by resonant inelastic X-ray scattering (RIXS) at Ir L3 edge at various temperaturesand observed not only d-d excitations from the modulated Ir 5d electronic structures by but also a strongmagnetic exciation as shown in Fig. 1.

Figure 1: RIXS spectra of Sr3NiIrO6 at various

temperatures. Structure A corresponds to magnetic

excitation and structures B, C, and D corresond to in-

tra t2g d-d excitations which originate from the mod-

ulated Ir 5d electronic structures.

References[1] T. N. Nguyen and H.-C. zur Loye, J. Solid State Chem. 117, 300 (1995).

[2] D. Mikhailova et al., Phy. Rev. B 86, 134409 (2012).

[3] E. Lefrancois et al., Phys. Rev. B 90, 014408 (2014).

[4] X. Liu et al., Phy. Rev. Lett. 109, 157401 (2012).

∗Corresponding author: okamoto.jun@nsrrc.org.tw

68

RIXS R8

The Electronic Ground State of Sr2IrO4: a Core Level Resonant InelasticX-ray Scattering Study

S. Agrestini∗1, C.-Y. Kuo1, M. Moretti Sala2, Z. Hu1, K.-T. Ko1, P. Glatzel2, M. Rossi2,J.-D. Cafun2, K. O. Kvashnina2, H. Takagi3,4, L. H. Tjeng1, and M. W. Haverkort1

1Max Planck Institute for Chemical Physics of Solids, Nothnitzerstr. 40, 01187 Dresden,Germany

2ESRF-The European Synchrotron, 71 Avenue des Martyrs, 38000 Grenoble, France3Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany

4Department of Physics and Department of Advanced Materials, University of Tokyo, 7-3-1Hongo, Tokyo 113-0033, Japan

Sr2IrO4 is surprisingly an insulator despite the fact that the Coulomb energy U in the 5d shell isvery small in comparison to the 5d band width. The insulating character of Sr2IrO4 has been explainedin terms of a novel state, the so-called Jeff=1/2 Mott ground state, induced by the strong spin-orbitcoupling [1]. This novel Jeff=1/2 state has attracted immense attention in the solid state community, andthe interest has been even more boosted by theoretical studies predicting the occurrence of other exoticelectronic and magnetic properties including topological insulators and quantum spin liquids. However,how close is the real ground state in iridates to a pure Jeff=1/2 state has been debated in literature [2].

Here we present a core level Resonant Inelastic X-ray Scattering investigation of Sr2IrO4. We ob-serve a clear linear dichroism between different experimental geometries employed: the scattered in-tensity depends both on the incoming as well as on the outgoing polarization. In particularly we find astrong change of the spectra depending if the polarization is in the ab-plane or parallel to the c directionof Sr2IrO4. Polarization dependence of RIXS is related to the local crystal field and covalency, and con-tains, just like x-ray absorption spectroscopy, information on the low energy parameters of the system.We show how the interplay between band-formation, covalence, crystal-fields, Hunds-rule exchange andspin-orbit coupling lead to a local doublet which indeed has a small band-width and thus supports insu-lating behavior, but exhibits a much larger covalent character compared to a localized atomic Jeff=1/2state.

References[1] B. J. Kim et al., Phys. Rev. Lett. 101, 076402 (2008).

[2] M. Moretti Sala et al., Phys. Rev. Lett. 112, 026403 (2014) and references therein.

∗Corresponding author: stefano.agrestini@cpfs.mpg.de

69

RIXS R8

The Electronic Ground State of Sr2IrO4: a Core Level Resonant InelasticX-ray Scattering Study

S. Agrestini∗1, C.-Y. Kuo1, M. Moretti Sala2, Z. Hu1, K.-T. Ko1, P. Glatzel2, M. Rossi2,J.-D. Cafun2, K. O. Kvashnina2, H. Takagi3,4, L. H. Tjeng1, and M. W. Haverkort1

1Max Planck Institute for Chemical Physics of Solids, Nothnitzerstr. 40, 01187 Dresden,Germany

2ESRF-The European Synchrotron, 71 Avenue des Martyrs, 38000 Grenoble, France3Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany

4Department of Physics and Department of Advanced Materials, University of Tokyo, 7-3-1Hongo, Tokyo 113-0033, Japan

Sr2IrO4 is surprisingly an insulator despite the fact that the Coulomb energy U in the 5d shell isvery small in comparison to the 5d band width. The insulating character of Sr2IrO4 has been explainedin terms of a novel state, the so-called Jeff=1/2 Mott ground state, induced by the strong spin-orbitcoupling [1]. This novel Jeff=1/2 state has attracted immense attention in the solid state community, andthe interest has been even more boosted by theoretical studies predicting the occurrence of other exoticelectronic and magnetic properties including topological insulators and quantum spin liquids. However,how close is the real ground state in iridates to a pure Jeff=1/2 state has been debated in literature [2].

Here we present a core level Resonant Inelastic X-ray Scattering investigation of Sr2IrO4. We ob-serve a clear linear dichroism between different experimental geometries employed: the scattered in-tensity depends both on the incoming as well as on the outgoing polarization. In particularly we find astrong change of the spectra depending if the polarization is in the ab-plane or parallel to the c directionof Sr2IrO4. Polarization dependence of RIXS is related to the local crystal field and covalency, and con-tains, just like x-ray absorption spectroscopy, information on the low energy parameters of the system.We show how the interplay between band-formation, covalence, crystal-fields, Hunds-rule exchange andspin-orbit coupling lead to a local doublet which indeed has a small band-width and thus supports insu-lating behavior, but exhibits a much larger covalent character compared to a localized atomic Jeff=1/2state.

References[1] B. J. Kim et al., Phys. Rev. Lett. 101, 076402 (2008).

[2] M. Moretti Sala et al., Phys. Rev. Lett. 112, 026403 (2014) and references therein.

∗Corresponding author: stefano.agrestini@cpfs.mpg.de

RIXS R9

Magnetic excitations and phonons simultaneously studied by resonantinelastic x-ray scattering in optimally doped Bi1.5Pb0.55Sr1.6La0.4CuO6+δ

Y. Y. Peng∗1, M. Hashimoto2, M. Moretti Sala3, A. Amorese1, N. B. Brookes3,G. Dellea1, W.-S. Lee4, M. Minola1, T. Schmitt5, Y. Yoshida6, K.-J. Zhou5,

H. Eisaki6, T. P. Devereaux4, Z.-X. Shen4, L. Braicovich1, and G. Ghiringhelli1

1Politecnico di Milano2Stanford Synchrotron Radiation Lightsource

3European Synchrotron Radiation Facility4Stanford Institute for Materials and Energy Sciences

5Swiss Light Source6Nanoelectronics Research Institute

We study, by high resolution Cu L3 RIXS, the magnetic excitations in the optimally doped high-Tcsuperconductor Bi1.5Pb0.55Sr1.6La0.4CuO6+d (OP-Bi2201, Tc≈34 K), below and above the pseudogapopening temperature. At both temperatures the broad spectral distribution disperses along the (1,0) di-rection up to ∼350 meV at zone boundary, similarly to other hole-doped cuprates. However, above∼0.22 reciprocal lattice units, we observe a concurrent intensity decrease for magnetic excitations andquasi-elastic signals with weak temperature dependence. This anomaly seems to indicate a couplingbetween magnetic, lattice and charge modes in this compound. We also compare the magnetic excitationspectra near the anti-nodal zone boundary in the single layer OP-Bi2201 and in the bi-layer optimallydoped Bi1.5Pb0.6Sr1.54CaCu2O8+d (OP-Bi2212, Tc≈96 K). The strong similarities in the paramagnondispersion and in their energy at zone boundary indicate that the strength of the super-exchange interac-tion and the short-range magnetic correlation cannot be directly related to Tc, not even within the samefamily of cuprates.

∗Corresponding author: yingying.peng@polimi.it

70

RIXS R10

Doping dependence of magnetic excitations and collective modes in theelectron-doped cuprate superconductor Nd2-xCexCuO4

L. Chaix∗1, S. Gerber1, S. W. Huang2, V. N. Strocov2, Y. B. Huang2,3, H. Y. Huang4,5,W. B. Wu4, C. T. Chen4, D. J. Huang4, B. Moritz1, E. M. Motoyama6, G. Yu7, M. Greven7,

T. Schmitt2, T. P. Devereaux1, Z. X. Shen1,6,8, and W-S. Lee1

1SIMES, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA2Paul Scherrer Institut, Swiss Light Source, CH-5232 Villigen PSI, Switzerland

3Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, ChineseAcademy of Sciences, Beijing 100190, China

4National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan, R.O.C.5Program for Science and Technology of Synchrotron Light Source, College of Science,

National Tsing Hua University, Hsinchu 30076, Taiwan, R.O.C.6Department of Physics, Stanford University, Stanford, California 94305, USA

7School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455,USA

8Department of Applied Physics, Stanford University, Stanford, California 94305, USA

The understanding of the mechanism at the origin of the superconductivity with high transitiontemperatures is an extremely attractive issue in condensed matter physics. In the cuprate family, thesuperconductivity is induced via doping charge carriers into antiferromagnetic ordered insulators [1].While the mechanism remains unclear, some promising works have been focused on the electronic ex-citations (spin and charge), which are very dependent to the charge carrier concentration [2, 3]. TheNd2-xCexCuO4 (NCCO) electron-doped cuprate is a good example of the richness of the emerging fieldof electronic excitations in high-temperature superconductors. Recent resonant inelastic X-ray scattering(RIXS) experiments at the Cu L3-edge revealed the presence of a branch of collective excitations nearthe first brillouin zone center [4], not reported in the literature for the hole-doped compounds [2, 3].Furthermore, the doping evolution of the magnetic excitations is surprising: they persist and harden inthe superconductivity phase. To complete this study, we have probed the dynamical properties of theNd2-xCexCuO4 (NCCO) electron-doped superconductor using RIXS measurements at the Cu L3-edgethrough out the phase diagram. Anomalies of both the magnetic excitations and the collective modeswere observed near AFM-SC phase boundary, indicating their strong doping dependence and possibleconnection to the emergence of superconductivity.

References[1] M. A. Kastner et al., Rev. Mod. Phys. 70, 897 (1998).

[2] L. Braicovich, et al. Phys. Rev. Lett. 104, 077002 (2010).

[3] M. Le Tacon, et al. Nature Phys. 7, 725-730 (2011).

[4] W. S. Lee, et al. Nature Phys. 10, 883-889 (2014).

∗Corresponding author: lchaix@stanford.edu

71

RIXS R10

Doping dependence of magnetic excitations and collective modes in theelectron-doped cuprate superconductor Nd2-xCexCuO4

L. Chaix∗1, S. Gerber1, S. W. Huang2, V. N. Strocov2, Y. B. Huang2,3, H. Y. Huang4,5,W. B. Wu4, C. T. Chen4, D. J. Huang4, B. Moritz1, E. M. Motoyama6, G. Yu7, M. Greven7,

T. Schmitt2, T. P. Devereaux1, Z. X. Shen1,6,8, and W-S. Lee1

1SIMES, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA2Paul Scherrer Institut, Swiss Light Source, CH-5232 Villigen PSI, Switzerland

3Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, ChineseAcademy of Sciences, Beijing 100190, China

4National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan, R.O.C.5Program for Science and Technology of Synchrotron Light Source, College of Science,

National Tsing Hua University, Hsinchu 30076, Taiwan, R.O.C.6Department of Physics, Stanford University, Stanford, California 94305, USA

7School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455,USA

8Department of Applied Physics, Stanford University, Stanford, California 94305, USA

The understanding of the mechanism at the origin of the superconductivity with high transitiontemperatures is an extremely attractive issue in condensed matter physics. In the cuprate family, thesuperconductivity is induced via doping charge carriers into antiferromagnetic ordered insulators [1].While the mechanism remains unclear, some promising works have been focused on the electronic ex-citations (spin and charge), which are very dependent to the charge carrier concentration [2, 3]. TheNd2-xCexCuO4 (NCCO) electron-doped cuprate is a good example of the richness of the emerging fieldof electronic excitations in high-temperature superconductors. Recent resonant inelastic X-ray scattering(RIXS) experiments at the Cu L3-edge revealed the presence of a branch of collective excitations nearthe first brillouin zone center [4], not reported in the literature for the hole-doped compounds [2, 3].Furthermore, the doping evolution of the magnetic excitations is surprising: they persist and harden inthe superconductivity phase. To complete this study, we have probed the dynamical properties of theNd2-xCexCuO4 (NCCO) electron-doped superconductor using RIXS measurements at the Cu L3-edgethrough out the phase diagram. Anomalies of both the magnetic excitations and the collective modeswere observed near AFM-SC phase boundary, indicating their strong doping dependence and possibleconnection to the emergence of superconductivity.

References[1] M. A. Kastner et al., Rev. Mod. Phys. 70, 897 (1998).

[2] L. Braicovich, et al. Phys. Rev. Lett. 104, 077002 (2010).

[3] M. Le Tacon, et al. Nature Phys. 7, 725-730 (2011).

[4] W. S. Lee, et al. Nature Phys. 10, 883-889 (2014).

∗Corresponding author: lchaix@stanford.edu

RIXS R11

Raman and fluorescence characteristics of resonant inelastic X-rayscattering from doped superconducting cuprates

H. Y. Huang1,2, C. J. Jia3, Z. Y. Chen4, K. Wohlfeld5, B. Moritz3,T. P. Devereaux3, W. B. Wu1, J. Okamoto1, W. S. Lee3, M. Hashimoto3,

Y. He3,6, Z. X. Shen3,6,7, Y. Yoshida8, H. Eisaki8, C. Y. Mou4, C. T. Chen1, andD. J. Huang∗1,4

1National Synchrotron Radiation Research Center2Program of Science and Technology of Synchrotron Light Source, National Tsing Hua

University3SIMES, SLAC National Accelerator Laboratory

4Department of Physics, National Tsing Hua University5Institute of Theoretical Physics, University of Warsaw6Department of Applied Physics, Stanford University

7Department of Physics, Stanford University8Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and

Technology

Measurements of spin excitations are essential for an understanding of spin-mediated pairing for su-perconductivity; and resonant inelastic X-ray scattering (RIXS) provides a considerable opportunity toprobe high-energy spin excitations. However, whether RIXS correctly measures the collective spin exci-tations of doped superconducting cuprates remains under debate. Here we demonstrate distinct Raman-and fluorescence-like RIXS excitations of Bi1.5Pb0.6Sr1.54CaCu2O8+δ in the mid-infrared energy region.Combining photon-energy and momentum dependent RIXS measurements with theoretical calculationsusing exact diagonalization provides conclusive evidence that the Raman-like RIXS excitations corre-spond to collective spin excitations, which are magnons in the undoped Mott insulators and evolve intoparamagnons in doped superconducting compounds. In contrast, the fluorescence-like shifts are due pri-marily to the continuum of particle-hole excitations in the charge channel. Our results show that underthe proper experimental conditions RIXS indeed can be used to probe paramagnons in doped high-Tccuprate superconductors.

∗Corresponding author: djhuang@nsrrc.org.tw

72

RIXS R12

Spectroscopic evidence for the local tetragonal distortion of magnetite

H. Y. Huang1,2, Z. Y. Chen3, R. P. Wang4, F. M. F. de Groot4, W. B. Wu1,J. Okamoto1, L. H. Tjeng5, C. T. Chen1, and D. J. Huang∗1,3

1National Synchrotron Radiation Research Center2Program of Science and Technology of Synchrotron Light Source, National Tsing Hua

University3Department of Physics, National Tsing Hua University

4Department of Chemistry, Utrecht University5Max Planck Institute for Chemical Physics of Solids

Magnetite is the first magnetic material discovered and utilized by mankind and exhibits the wellknown Verwey transition, one of the most intriguing phenomena in solid-state physics. The Verweytransition is a prototypical metal-to-insulator transition which has been studied extensively, yet it stillattracts much attention due to its fascinating but puzzling associated properties. Here we report mea-surements of resonant inelastic x-ray scattering (RIXS) at Fe L3-edge of magnetite to reveal the localelectronic structure of Fe2+ ions in both the monoclinic and the cubic phases. The combined resultsof RIXS and multiplet calculations disclose that the oxygen octahedra centered at Fe2+ are compressedthrough a tetragonal Jahn-Teller distortion. Our findings corroborate ab initio band structure calculationsand the "trimeron" scenario deduced from the refinement of X-ray diffraction of magnetite microcrystals.We successfully demonstrate that one can apply RIXS measurements to extract electronic parameters ofmixed-valence compounds, although those are hidden in other spectroscopies such as X-ray absorption.

∗Corresponding author: djhuang@nsrrc.org.tw

73

RIXS R12

Spectroscopic evidence for the local tetragonal distortion of magnetite

H. Y. Huang1,2, Z. Y. Chen3, R. P. Wang4, F. M. F. de Groot4, W. B. Wu1,J. Okamoto1, L. H. Tjeng5, C. T. Chen1, and D. J. Huang∗1,3

1National Synchrotron Radiation Research Center2Program of Science and Technology of Synchrotron Light Source, National Tsing Hua

University3Department of Physics, National Tsing Hua University

4Department of Chemistry, Utrecht University5Max Planck Institute for Chemical Physics of Solids

Magnetite is the first magnetic material discovered and utilized by mankind and exhibits the wellknown Verwey transition, one of the most intriguing phenomena in solid-state physics. The Verweytransition is a prototypical metal-to-insulator transition which has been studied extensively, yet it stillattracts much attention due to its fascinating but puzzling associated properties. Here we report mea-surements of resonant inelastic x-ray scattering (RIXS) at Fe L3-edge of magnetite to reveal the localelectronic structure of Fe2+ ions in both the monoclinic and the cubic phases. The combined resultsof RIXS and multiplet calculations disclose that the oxygen octahedra centered at Fe2+ are compressedthrough a tetragonal Jahn-Teller distortion. Our findings corroborate ab initio band structure calculationsand the "trimeron" scenario deduced from the refinement of X-ray diffraction of magnetite microcrystals.We successfully demonstrate that one can apply RIXS measurements to extract electronic parameters ofmixed-valence compounds, although those are hidden in other spectroscopies such as X-ray absorption.

∗Corresponding author: djhuang@nsrrc.org.tw

RIXS R13

Spin-flip enabled losses in RIXS: 3d-metal L vs O K edges of 3d-metaloxides

Piter S. Miedema∗1, Martin Beye1, Sebastian Eckert1, and Alexander Föhlisch1

1Helmholtz-Zentrum Berlin

3d-transition metal oxides have interesting applications due to their landscapes of low-energy excitedstates, like 3d-3d excitations, which can be probed with resonant inelastic x-ray scattering (RIXS). Usu-ally, RIXS of 3d-metal oxides is performed on the metal L-edge, since L-edge RIXS probes 3d statesdirectly1. Since the 2p hole interacts strongly with 3d states, multiplet features are present in x-ray ab-sorption (XAS) and RIXS spectra, complicating assignment of 3d-3d excitation energy loss features andsometimes leading to non-unambiguous assignments.

We studied Oxygen (O) K-edge RIXS and 3d-3d energy loss features may be present in O K-edgeRIXS due to hybridization of oxygen bands with 3d transition metal states, as pre-peaks in O K-edgeXAS represent oxygen π∗ hybridized with 3d-transition metal orbitals2. In contrast to 3d-metal L-edgeRIXS, the intermediate core hole state does not have angular momentum in O K-edge RIXS. ThereforeO K-edge RIXS doesn’t contain 3d-3d spin-flip excitations. O K-edge RIXS (Panel B) on Fe3O4 showsthat certain 3d-3d excitation features are indeed missing as compared to Fe L-edge RIXS spectra (PanelA).

In this contribution we compare 3d-metal L-edge and O K-edge RIXS of FeO, α-Fe2O3, Fe3O4 andCoO. For example, for Fe3+ ions with high-spin ground state 6A1, all low-energy excited states requireone or even two spin-flip(s), so O K-edge RIXS of α-Fe2O3 doesn’t show 3d-3d excitations. Fe3O4with two types of Fe3+ ions and one type of Fe2+ ion, has at least one possible spin-allowed Fe2+ 3d-3dexcitation (5T2g ground state to 5Eg excited state) so O K-edge RIXS of Fe3O4may present non-spin-flip3d-3d excitations. With this O K-edge vs 3d-metal L-edge RIXS we establish an experimental tool toidentify spin-flip excited state transitions of 3d-transition metal systems.

Figure 1: Fe3O4: (A) Fe L-edge RIXS at 708.9

(red), 707.8 (blue) and 706.5 eV (green). (B) O K-

edge RIXS at 529.5 (blue), 529.9 (green) and 540.8

eV (red).

References[1] P.S. Miedema et al., J. Electron Spectros. Relat. Phenomena 187, 32-48 (2013)

[2] F. M. F. de Groot et al. Phys. Rev. B 40, 5715-5723 (1989)

∗Corresponding author: p.s.miedema@gmail.com

74

RIXS R14

Applications of soft and hard X-ray RIXS to ferric model complexes

Anselm Hahn1, Benjamin van Kuiken1, Dimitrios Manganas1, andSerena DeBeer∗1,2

1Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mulheiman der Ruhr, Germany

2Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA

Resonant inelastic scattering (RIXS) has the potential to provide key insights into chemical catalysis,by allowing for a direct probe of the metal d-to-d transitions. A long-term goal of our research group isthe application of RIXS to understanding the process of N2 reduction.

As a first step toward this goal, we have started to investigate a series of small molecule model com-plexes using different types of resonant inelastic scattering (RIXS). The sample set consists of an octahe-dral low-spin (LS) Fe(III)-Tacn and a tetrahedral high spin (HS) Fe(III)Cl4, and has been investigated by1s2p, 1s3p and 2p3d RIXS. The hard X-ray methods, 1s2p and 1s3p, quantify the influence of core andvalence spin orbit coupling effects and covalency on the electronic structure of these ferric compounds.The soft X-ray 2p3d RIXS technique allows for a more detailed map of the electronic structure includingthe d-to-d transitions and charge transfer features (Figure 1). A theoretical description has been realizedby the quantum chemistry program package ORCA, utilizing the Restricted Open-Shell ConfigurationInteraction with Singles (ROCIS) quantum chemistry methods. Future applications to catalytic systemswill be discussed.

Figure 1: 2p3d RIXS-Plane of Fe(III)-Tacn

∗Corresponding author: serena.debeer@cec.mpg.de

75

RIXS R14

Applications of soft and hard X-ray RIXS to ferric model complexes

Anselm Hahn1, Benjamin van Kuiken1, Dimitrios Manganas1, andSerena DeBeer∗1,2

1Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mulheiman der Ruhr, Germany

2Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA

Resonant inelastic scattering (RIXS) has the potential to provide key insights into chemical catalysis,by allowing for a direct probe of the metal d-to-d transitions. A long-term goal of our research group isthe application of RIXS to understanding the process of N2 reduction.

As a first step toward this goal, we have started to investigate a series of small molecule model com-plexes using different types of resonant inelastic scattering (RIXS). The sample set consists of an octahe-dral low-spin (LS) Fe(III)-Tacn and a tetrahedral high spin (HS) Fe(III)Cl4, and has been investigated by1s2p, 1s3p and 2p3d RIXS. The hard X-ray methods, 1s2p and 1s3p, quantify the influence of core andvalence spin orbit coupling effects and covalency on the electronic structure of these ferric compounds.The soft X-ray 2p3d RIXS technique allows for a more detailed map of the electronic structure includingthe d-to-d transitions and charge transfer features (Figure 1). A theoretical description has been realizedby the quantum chemistry program package ORCA, utilizing the Restricted Open-Shell ConfigurationInteraction with Singles (ROCIS) quantum chemistry methods. Future applications to catalytic systemswill be discussed.

Figure 1: 2p3d RIXS-Plane of Fe(III)-Tacn

∗Corresponding author: serena.debeer@cec.mpg.de

RIXS R15

Charge and spin-phonon coupling excitations in YBaCuFeO5usinginelastic x-ray and neutron scattering

Y. C. Lai1, S.H. Lee1, C.-H. Du∗1, Kirrily Rule2, C.-W. Wang3, J Okamoto3,D. J. Huang3, and F. C. Chou4

1Tamkang University2Bragg Institute, ANSTO

3NSRRC4National Taiwan University

The simultaneous existence of magnetic and ferroelectric ordering is a characteristic of multiferroicmaterials. This transition is often accompanied by structural distortions that indicate a strong couplingbetween the spin and magnetic lattices. It is believed that the fundamental excitations from this spin-phonon coupling are crucial to understanding the mechanism of multiferroicity. Using inelastic neutronscattering on SIKA in a newly synthesized high-quality single-crystal YBaCuFeO5, we revealed that thecommensurate (at T = 200 K) and incommensurate spin ordering (at T= 20 K) show different excitationbehavior, and a quasielastic scattering only at T = 200 K. In addition, a complicated charge excitationspectrum was observed at Fe L-edge using resonant inelastic x-ray scattering on the beamline BL05A1of NSRRC.

∗Corresponding author: chd@mail.tku.edu.tw

76

RIXS R16

Resonant Inelastic X-ray Scattering and related phenomena at theCe L3-edge of Ce compounds – another look at the valence saga

T.K. Sham∗1, Lijia Liu2, Sebastian Thiess3, Wolfgang Drube3, Robert Gordon4,Dongniu Wang5, Xiaoyu Cui5, Qunfeng Xiao5, and Yongfeng Hu5

1University of Western Ontario2Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University-Western

University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu,215123 China

3DESY Photon Science, Hamburg, Germany, D-226034Department of Physics, Simon Fraser University, Burnaby, BC V5A 1S6, Canada

5Canadian Light Source, Saskatoon, SK S7N 2V3, Canada

We report the competing de-excitation spectroscopic studies of the decay of the Ce 2p3/2 core hole(Ce L3-edge: ∼ 5723 eV) by tracking the electron (L3 MM Auger) and the photon (La1, a2 fluorescence)channel upon excitation with photon energy from below to above the Ce L3-edge in CeO2 and CePt3 aswell as related systems. The advent of high energy resolution electron and photon spectrometry has madethese observations possible. The RIXS or Resonant X-ray emission (RXE) and Resonant Auger (RamanAuger) will be compared in some details and their implications for the techniques’ chemical sensitivitydiscussed.

∗Corresponding author: tsham@uwo.ca

77

RIXS R16

Resonant Inelastic X-ray Scattering and related phenomena at theCe L3-edge of Ce compounds – another look at the valence saga

T.K. Sham∗1, Lijia Liu2, Sebastian Thiess3, Wolfgang Drube3, Robert Gordon4,Dongniu Wang5, Xiaoyu Cui5, Qunfeng Xiao5, and Yongfeng Hu5

1University of Western Ontario2Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University-Western

University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu,215123 China

3DESY Photon Science, Hamburg, Germany, D-226034Department of Physics, Simon Fraser University, Burnaby, BC V5A 1S6, Canada

5Canadian Light Source, Saskatoon, SK S7N 2V3, Canada

We report the competing de-excitation spectroscopic studies of the decay of the Ce 2p3/2 core hole(Ce L3-edge: ∼ 5723 eV) by tracking the electron (L3 MM Auger) and the photon (La1, a2 fluorescence)channel upon excitation with photon energy from below to above the Ce L3-edge in CeO2 and CePt3 aswell as related systems. The advent of high energy resolution electron and photon spectrometry has madethese observations possible. The RIXS or Resonant X-ray emission (RXE) and Resonant Auger (RamanAuger) will be compared in some details and their implications for the techniques’ chemical sensitivitydiscussed.

∗Corresponding author: tsham@uwo.ca

RIXS R17

Studying the electronic structure of Gd-based MRI agents usingresonant inelastic x-ray scattering spectroscopy

Y. C. Shao∗1, L. A. Wray2, S.-W. Huang3, Y. S. Liu4, S. F. Yang5, Y.-D. Chuang4, J. Guo4, andW. F. Pong1

1Department of Physics, Tamkang University, Tamsui 251, Taiwan2Department of Physics, New York University, New York, New York 10003, USA

3MAX IV Laboratory, 223 63 Lund, Sweden4Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California

94720, USA5Hefei National Laboratory for Physical Sciences at Microscale, CAS Key Laboratory of

Materials for Energy Conversion, Department of Materials Science and Engineering,Synergetic Innovation Center of Quantum Information & Quantum Physics, University of

Science and Technology of China, Hefei 230026, China

Gadolinium (Gd), when encaged in the endohedral fullerenes like C80, exhibits enhanced relaxationthat can be used as a promising magnetic resonance imaging (MRI) agents[1, 2]. However, the underlyingspin dynamics in GdxSc3-x@C80 (x=1 and 2) remains unclear. Therefore, this investigation has beenmade on the first resonant inelastic x-ray scattering (RIXS) measurements at Gd N4,5-edge of thesematerials, which is strongly associated with Gd 4f electronic structure and the spin flip of 4f electrons[3, 4]. It is very helpful to understand the reason of the enhanced relaxation. Compared to the referenceGd2O3, our RIXS data reveal broader spectral lineshape with noticeable energy shift in the endohedralfullerenes. Aided by atomic multiplet calculations, the energetic like spin exchange, Coulomb and spin-orbit couplings can be determined. The implication of these parameters to the enhanced relaxation willbe discussed.

References[1] S. F. Yang, M. Kalbac, A. Popov, L. Dunsch, ChemPhysChem, 7, 1990-1995 (2006)

[2] J. Lu, R. F. Sabirianov, W. N. Mei, C. G. Duan, X. C. Zeng, J.Phys.Chem.B, 110(47) 23637-23640(2006)

[3] K. O. Kvashnina, S. M. Butorin, B. Hjörvarsson, J.-H. Guo, and J. Nordgren,AIP Conference Pro-ceedings, 837, 255 (2006)

[4] C. Dallera, L. Braicovich, G. Ghiringhelli, M. A. van Veenendaal, J. B. Goedkoop, and N. B.Brookes, Phys. Rev. B, 56(3), 1279 (1997)

∗Corresponding author: aduck0807@hotmail.com

78

RIXS R18

Novel resonant inelastic x-ray scattering instrumentation at the AdvancedLight Source

Yi-De Chuang∗1, Tony Warwick1, Dmitry L. Voronov1, Chris Anderson7, Kelly Hanzel2,Markus Benk7, Adam Brown2, Alex Frano1, Shih-Wen Huang3, L. Anderw Wray4,

Brian Smith2, Wei-Sheng Lee5, John Joseph2, Z.-X. Shen5,6, Tom Devereaux5,6,Eric Gullikson7, Valeriy V. Yashchuk1, Ken Goldberg7, Peter Denes2, Robert Duarte2,

Howard Padmore1, and Zahid Hussain1

1Advanced Light Source, Lawrence Berkeley National Laboratory2Engineering Division, Lawrence Berkeley National Laboratory

3MAX IV Laboratory, University of Lund, Sweden4Department of Physics, New York University

5Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory6Stanford University

7The Center for X-Ray Optics, Lawrence Berkeley National Laboratory

Resonant inelastic soft x-ray scattering spectroscopy (RIXS) has been demonstrated as one of themost powerful techniques for studying the elementary excitations and electronic correlations in com-plex materials [1]. However, small photon cross-section subjects this technique to the trade-off betweenthroughput and energy resolution. In this talk, I will present two recent developments in RIXS instru-mentation at the ALS. The first one is the QERLIN beamline, which features a two-dimensional imagingsoft x-ray spectrometer [2]. The beamline monochromator will produce a dispersed spectrum in a narrowvertically illuminated stripe (∼2 microns wide by ∼2 mm tall) on the sample. The spectrometer will useWolter mirrors to image the extended field on sample in the incident photon energy direction (vertical).At the same time it will image and disperse the scattered photons in the orthogonal (horizontal) direc-tion. This capability enables one to record the RIXS map – displaying the RIXS spectra with respect toexcitation (vertical) and emitted (horizontal) photon energies. The optical design shows that this beam-line/spectrometer can provide high spectral resolution (∼ 30000) over the energy bandwidth (∼ 5eV)of a soft x-ray absorption resonance. The second one is the portable endstation (qRIXS) with multiplex-ray emission spectrometers on top of a hexapod platform. Multiple modular high throughput spec-trometer coupled to a rotating chamber will allow the x-rays scattered from the sample to be measuredat different emission angles relative to the incident photon beam, thus realizing the true momentum-resolved capability. Furthermore, its compact design enables the roll-up operation at different facilities,notably at the Linac Coherent Light Source (LCLS) of SLAC National Accelerator Laboratory for time& momentum-resolved RIXS measurements. The scientific applications of these instrumentations willbe discussed.

References[1] L.J.P. Ament et al., Review of Modern Physics 83, 705 (2011).

[2] T. Warwick et al., J. Synchrotron. Rad. 21, 736 (2014).

∗Corresponding author: ychuang@lbl.gov

79

RIXS R18

Novel resonant inelastic x-ray scattering instrumentation at the AdvancedLight Source

Yi-De Chuang∗1, Tony Warwick1, Dmitry L. Voronov1, Chris Anderson7, Kelly Hanzel2,Markus Benk7, Adam Brown2, Alex Frano1, Shih-Wen Huang3, L. Anderw Wray4,

Brian Smith2, Wei-Sheng Lee5, John Joseph2, Z.-X. Shen5,6, Tom Devereaux5,6,Eric Gullikson7, Valeriy V. Yashchuk1, Ken Goldberg7, Peter Denes2, Robert Duarte2,

Howard Padmore1, and Zahid Hussain1

1Advanced Light Source, Lawrence Berkeley National Laboratory2Engineering Division, Lawrence Berkeley National Laboratory

3MAX IV Laboratory, University of Lund, Sweden4Department of Physics, New York University

5Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory6Stanford University

7The Center for X-Ray Optics, Lawrence Berkeley National Laboratory

Resonant inelastic soft x-ray scattering spectroscopy (RIXS) has been demonstrated as one of themost powerful techniques for studying the elementary excitations and electronic correlations in com-plex materials [1]. However, small photon cross-section subjects this technique to the trade-off betweenthroughput and energy resolution. In this talk, I will present two recent developments in RIXS instru-mentation at the ALS. The first one is the QERLIN beamline, which features a two-dimensional imagingsoft x-ray spectrometer [2]. The beamline monochromator will produce a dispersed spectrum in a narrowvertically illuminated stripe (∼2 microns wide by ∼2 mm tall) on the sample. The spectrometer will useWolter mirrors to image the extended field on sample in the incident photon energy direction (vertical).At the same time it will image and disperse the scattered photons in the orthogonal (horizontal) direc-tion. This capability enables one to record the RIXS map – displaying the RIXS spectra with respect toexcitation (vertical) and emitted (horizontal) photon energies. The optical design shows that this beam-line/spectrometer can provide high spectral resolution (∼ 30000) over the energy bandwidth (∼ 5eV)of a soft x-ray absorption resonance. The second one is the portable endstation (qRIXS) with multiplex-ray emission spectrometers on top of a hexapod platform. Multiple modular high throughput spec-trometer coupled to a rotating chamber will allow the x-rays scattered from the sample to be measuredat different emission angles relative to the incident photon beam, thus realizing the true momentum-resolved capability. Furthermore, its compact design enables the roll-up operation at different facilities,notably at the Linac Coherent Light Source (LCLS) of SLAC National Accelerator Laboratory for time& momentum-resolved RIXS measurements. The scientific applications of these instrumentations willbe discussed.

References[1] L.J.P. Ament et al., Review of Modern Physics 83, 705 (2011).

[2] T. Warwick et al., J. Synchrotron. Rad. 21, 736 (2014).

∗Corresponding author: ychuang@lbl.gov

RIXS R19

Resonant inelastic X-ray scattering end-stations with soft x-ray andextreme ultraviolet source

Marcus Agaker2, Conny Sathe1, Shih-Wen Huang∗1, Franz Hennies1, andJan-Erik Rubensson2

1MAX IV Laboratory Lund University P. O. Box 118, SE-221 00 Lund, Sweden2Physics Department, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden

Resonant inelastic X-ray scattering spectroscopy (RIXS) is a powerful technique for studying the lowenergy excitations in many-body electronic interactions, which carry the rich information about the inter-actions between charge, orbital and spin degrees of freedom. Many synchrotron radiation sources overthe world devoted to build a high-resolution and high performance spectrometer to advance the RIXSactivities. The status of two new RIXS end-stations at MAX-IV, including SPECIES and VERITAS, willbe present in the talk.

∗Corresponding author: shih-wen.huang@maxlab.lu.se

80

NIXS N1

Accurate Measurements of Dielectric and Optical Functions of MolecularLiquids in the VUV Region Using Small-Angle Non-Resonant Inelastic

X-Ray Scattering

Hisashi Hayashi∗1 and Nozomu Hiraoka2

1Japan Women’s University2National Synchrotron Radiation Research Center

Using BL12XU at SPring-8, non-resonant inelastic X-ray scattering (NIXS) spectra of liquid waterand liquid benzene were measured at energy losses of 1 to 100 eV with 0.24 eV resolution for small mo-mentum transfers (q) of 0.23 and 0.32 a.u. with 0.06 a.u. uncertainty for q [1]. For both liquids, the NIXSprofiles at these values of q converged well after we corrected for multiple scattering, and these resultsconfirmed the dipole approximation for q ≤ 0.3 a.u. Several dielectric and optical functions [includingthe optical oscillator strength distribution (OOS), the optical energy-loss function (OLF), the complexdielectric function, the complex index of refraction, and the reflectance] in the vacuum ultraviolet regionwere derived from these small-angle (small q) NIXS spectra. These new data were compared with pre-vious results obtained using X21 at NSLS [2, 3]. As an example, the obtained OOS data for liquid water[1] are shown in Figure 1, as well as the previous NIXS-derived data [2]. Figure 1 demonstrates thestrong reproducibility of NIXS spectroscopy. The figure also indicates that the statistical uncertainties inthe present OOS data were markedly lower than those in previous data, which made the OOS and relatedfunctions more reliable. For both water and benzene, there was a notable similarity between the OOSsof the liquids and amorphous solids, and there was no evidence of plasmon excitation in the OLF. Thestatic structure factor [S(q)] for q ≤ 0.3 a.u. was also deduced and suggests that molecular models thatinclude electron correlation effects can serve as a good approximation for the liquid S(q) values over thefull range of q.

Figure 1: The optical oscillator strength distribu-

tion for liquid water. For comparison, previous NIXS

data obtained at NSLS X21 are also plotted.

References[1] H. Hayashi and N. Hiraoka, J. Phys. Chem. B 119, 5609 (2015).

[2] H. Hayashi et al, Proc. Natl. Acad. Sci. U.S.A. 97, 6264 (2000).

[3] H. Hayashi et al, J. Electron Spectrosc. Relat. Phenom. 114-116, 933 (2001).

∗Corresponding author: hayashih@fc.jwu.ac.jp

81

NIXS N1

Accurate Measurements of Dielectric and Optical Functions of MolecularLiquids in the VUV Region Using Small-Angle Non-Resonant Inelastic

X-Ray Scattering

Hisashi Hayashi∗1 and Nozomu Hiraoka2

1Japan Women’s University2National Synchrotron Radiation Research Center

Using BL12XU at SPring-8, non-resonant inelastic X-ray scattering (NIXS) spectra of liquid waterand liquid benzene were measured at energy losses of 1 to 100 eV with 0.24 eV resolution for small mo-mentum transfers (q) of 0.23 and 0.32 a.u. with 0.06 a.u. uncertainty for q [1]. For both liquids, the NIXSprofiles at these values of q converged well after we corrected for multiple scattering, and these resultsconfirmed the dipole approximation for q ≤ 0.3 a.u. Several dielectric and optical functions [includingthe optical oscillator strength distribution (OOS), the optical energy-loss function (OLF), the complexdielectric function, the complex index of refraction, and the reflectance] in the vacuum ultraviolet regionwere derived from these small-angle (small q) NIXS spectra. These new data were compared with pre-vious results obtained using X21 at NSLS [2, 3]. As an example, the obtained OOS data for liquid water[1] are shown in Figure 1, as well as the previous NIXS-derived data [2]. Figure 1 demonstrates thestrong reproducibility of NIXS spectroscopy. The figure also indicates that the statistical uncertainties inthe present OOS data were markedly lower than those in previous data, which made the OOS and relatedfunctions more reliable. For both water and benzene, there was a notable similarity between the OOSsof the liquids and amorphous solids, and there was no evidence of plasmon excitation in the OLF. Thestatic structure factor [S(q)] for q ≤ 0.3 a.u. was also deduced and suggests that molecular models thatinclude electron correlation effects can serve as a good approximation for the liquid S(q) values over thefull range of q.

Figure 1: The optical oscillator strength distribu-

tion for liquid water. For comparison, previous NIXS

data obtained at NSLS X21 are also plotted.

References[1] H. Hayashi and N. Hiraoka, J. Phys. Chem. B 119, 5609 (2015).

[2] H. Hayashi et al, Proc. Natl. Acad. Sci. U.S.A. 97, 6264 (2000).

[3] H. Hayashi et al, J. Electron Spectrosc. Relat. Phenom. 114-116, 933 (2001).

∗Corresponding author: hayashih@fc.jwu.ac.jp

NIXS N2

Electronic structures of atoms and molecules probed by thehigh-resolution inelastic x-ray scattering

Lin-Fan Zhu∗1

1Hefei National Laboratory for Physical Sciences at Microscale, Department of ModernPhysics, University of Science and Technology of China, Hefei, Anhui, 230026, China

Electronic structures of the ground and excited states of atoms or molecules are fundamental impor-tance to atomic and molecular physics, and are investigated by the fast (high energy) electron scatteringmethod traditionally. However, the electron scattering method has its intrinsic merits and demerits. Oneof its merits is the large scattering cross sections, and one of its demerits is the strong interaction betweenthe incident electron and target which leads to the invalidity of the first Born approximate (FBA), andthat will strengthen the complexity of the explanation of the experimental observations. However, thenon-resonant x-ray scattering (NRIXS) method has the advantages that the FBA is almost always satis-fied, which provides a powerful tool to study the dynamic parameters and the electronic structures of theground and excited states of atoms and molecules.

The disadvantage of x-ray scattering technique is its very low cross sections, i.e., about 10-29m2,and it is the reason that the x-ray scattering technique is extensively used in condensed matter physicsrather than in atomic and molecular physics. Recently, with the dramatic progress of the third genera-tion synchrotron radiation, it provides the possibility to measure the dynamic parameters and electronicstructures of atoms and molecules by using the high-resolution x-ray scattering technique.

The electronic structures of the ground and excited states of helium [1, 2], neon[3], argon [4], hy-drogen [5], nitrogen [6] and carbon monoxide [7, 8] have been determined by the non-resonant inelasticx-ray scattering technique at incident photon energies of about 10 keV and energy resolution of about70 meV on the Taiwan beamline (BL12XU) of the Spring-8 synchrotron radiation facility. The presentdetermined benchmark data have been used to test the theoretical calculations stringently, and somecollision mechanisms have been elucidated.

References[1] B. P. Xie, L. F. Zhu, K. Yang et.al., Phys.Rev. A 82, 032501(2010).

[2] L. F. Zhu, L. S. Wang, B. P. Xie et.al., J. phys. B 44, 025203(2011).

[3] L. F. Zhu, W. Q. Xu, K. Yang et.al., Phys.Rev. A 85, 030501(R)(2012).

[4] X. Kang, K. Yang, Y. W. Liu et al., Phys. Rev. A 86, 022509(2012).

[5] Y. W. Liu, X. X. Mei, X. Kang et al., Phys. Rev. A 89, 014502(2014).

[6] Y. G. Peng, X. Kang, K. Yang et al., Phys. Rev. A 89, 032512(2014)

[7] D. D. Ni, X. Kang, K. Yang et al., Phys. Rev. A 91, 042501(2015)

[8] X. Kang, Y. W. Liu, L. Q. Xu et al., AstroPhys. J. 807, 96(2015)

∗Corresponding author: lfzhu@ustc.edu.cn

82

NIXS N3

Newly proposed dipole (γ ,γ) method to measure the optical oscillatorstrength

Xu Kang1 and Lin-Fan Zhu∗1

1Hefei National Laboratory for Physical Sciences at Microscale, Department of ModernPhysics, University of Science and Technology of China, Hefei, Anhui, 230026, China

Absolute optical oscillator strength (OOS), or the photoabsorption cross section, information plays animportant role in many areas of application including determining molecular abundances from interstellarmolecular absorption lines and providing an absolute scale for relative measurements of electron impactcross sections. Most investigations of absolute OOSs for the valence-shell excitations were carried outby photoabsorption method and electron energy loss spectroscopy (EELS). The photoabsorption methodbased on the Bear-Lambert rule may be influenced by the line saturation effect which can cause thatthe measured absolute optical oscillator strength values of discrete transitions deviate from the accurateones, especially for the transitions with large cross section and very narrow natural linewidth. Althoughthe dipole (e,e) method based on the EELS is free from the line saturation effect, the Bethe-Born factorused in this method, which is a rapidly changing function of the excitation energy, is a key factor toaffect the accuracy of the measured absolute optical oscillator strength, since in this method the absoluteoptical oscillator strength values for the valence-shell excitations are often normalized at an ionizationcontinuum (about 20-26 eV)[1].

High-resolution inelastic x-ray scattering (IXS) can also be used to determine the absolute OOSs ofthe discrete transitions of atoms and molecules, when it is operated at a small scattering angle such as 2deg. We call this method as the dipole (γ ,γ) method. The present proposed dipole (γ ,γ) method is freefrom the severe difficulties of the line saturation and the Bethe-Born conversion factor in the dipole (e,e)method, which provides the possibility to obtain the high accurate absolute OOSs of the valence-shellexcitations of atoms and molecules.

This dipole (γ ,γ) method has been applied to measure the OOSs of predissociating levels C1Σ+ andE1Π states of CO molecule[2]. Previously, a large number of investigations have focused on the deter-mination of these OOSs, but deviations of more than 10% exist. However, the obtained OOSs by dipole(γ ,γ) method reach high accuracy and are in excellent agreement with some previous results, indicatingthat the recommended value in other works should be reconsidered.

References[1] W. F. Chan, G. Cooper, and C. E. Brion, Phys.Rev. A 44, 186(1991).

[2] X. Kang, Y. W. Liu, L. Q. Xu et al., AstroPhys. J. 807, 96(2015)

∗Corresponding author: lfzhu@ustc.edu.cn

83

NIXS N3

Newly proposed dipole (γ ,γ) method to measure the optical oscillatorstrength

Xu Kang1 and Lin-Fan Zhu∗1

1Hefei National Laboratory for Physical Sciences at Microscale, Department of ModernPhysics, University of Science and Technology of China, Hefei, Anhui, 230026, China

Absolute optical oscillator strength (OOS), or the photoabsorption cross section, information plays animportant role in many areas of application including determining molecular abundances from interstellarmolecular absorption lines and providing an absolute scale for relative measurements of electron impactcross sections. Most investigations of absolute OOSs for the valence-shell excitations were carried outby photoabsorption method and electron energy loss spectroscopy (EELS). The photoabsorption methodbased on the Bear-Lambert rule may be influenced by the line saturation effect which can cause thatthe measured absolute optical oscillator strength values of discrete transitions deviate from the accurateones, especially for the transitions with large cross section and very narrow natural linewidth. Althoughthe dipole (e,e) method based on the EELS is free from the line saturation effect, the Bethe-Born factorused in this method, which is a rapidly changing function of the excitation energy, is a key factor toaffect the accuracy of the measured absolute optical oscillator strength, since in this method the absoluteoptical oscillator strength values for the valence-shell excitations are often normalized at an ionizationcontinuum (about 20-26 eV)[1].

High-resolution inelastic x-ray scattering (IXS) can also be used to determine the absolute OOSs ofthe discrete transitions of atoms and molecules, when it is operated at a small scattering angle such as 2deg. We call this method as the dipole (γ ,γ) method. The present proposed dipole (γ ,γ) method is freefrom the severe difficulties of the line saturation and the Bethe-Born conversion factor in the dipole (e,e)method, which provides the possibility to obtain the high accurate absolute OOSs of the valence-shellexcitations of atoms and molecules.

This dipole (γ ,γ) method has been applied to measure the OOSs of predissociating levels C1Σ+ andE1Π states of CO molecule[2]. Previously, a large number of investigations have focused on the deter-mination of these OOSs, but deviations of more than 10% exist. However, the obtained OOSs by dipole(γ ,γ) method reach high accuracy and are in excellent agreement with some previous results, indicatingthat the recommended value in other works should be reconsidered.

References[1] W. F. Chan, G. Cooper, and C. E. Brion, Phys.Rev. A 44, 186(1991).

[2] X. Kang, Y. W. Liu, L. Q. Xu et al., AstroPhys. J. 807, 96(2015)

∗Corresponding author: lfzhu@ustc.edu.cn

NIXS N4

The high energy collective electronic excitation in MoS2 single crystalinvestigated by inelastic X-ray scattering

BINBIN YUE∗1, FANG HONG1, KU-DING TSUEI2, NOZOMU HIRAOKA2,BIN CHEN1, and HO-KWANG MAO1

1Center for High Pressure Science & Technology Advanced Research2National Synchrotron Radiation Research Center

Similar with the layer structure of graphite, MoS2 has been strongly studied and there are manyunique properties found in this material. Here, the high energy plasmon excitation in MoS2 single crystalhas been investigated recently by using the inelastic X-ray scattering technique (Taiwan IXS beamline inSpring-8). Our results reveal that there are two main plasmons locating around 9 eV and 23 eV, consistentwith the theoretical calculation. The dispersion behavior of the single crystal MoS2 is well studiedas well. The Q dependent plasmon behavior along ΓK and ΓM are almost identical, which suggeststhe isotropic collective electronic excitation behavior in this material and weak correlation between theelectronic excitation and lattice structure. Meanwhile, the theoretical calculation shows that the plasmonexcitation behavior follows the classical free electron model and all valence electrons of Mo and Selements contribute to the high energy excitation.

References[1] P. Washsmuth et.al, High-energy collective electronic excitation in free-standing single-layer

graphene, Physical Review B, 88, 075433 (2013)

[2] P. Cudazzo, et. al. High-energy collective electronic excitations in layered transition-metal dichalco-genides, Physical Review B, 90, 125125 (2014)

∗Corresponding author: YUEBB@HPSTAR.AC.CN

84

NIXS N5

Nonresonant inelastic x-ray scattering spectra of reaction products innonaqueous lithium-air batteries

ChulHo Song1,2, Kimihiko Ito1, Osami Sakata1,2, and Yoshimi Kubo∗1

1GREEN, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki305-0044, Japan

2Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS),1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan

Rechargeable nonaqueous lithium-air battery (LAB) is a candidate for next-generation energy storagedevices. It is crucial to understand the nature of reaction products, for improving the cycle performanceand decreasing the charge voltage. We have employed synchrotron radiation nonresonant inelastic x-rayscattering (NIXS), which is a powerful tool to obtain bulk sensitive information of the reaction productsin LAB [1]. NIXS measurements were performed on discharged and pristine cathodes, along with somereference compounds at BL12XU of SPring-8. To obtain enough NIXS intensity, the LAB samples weredischarged as much as possible. For a deeply discharged cathode (25 mAh/cm2), the O K-NIXS spectrashowed a clear peak at 531 eV as shown in Fig. 1, which is indicative of the peroxide Li2O2 but has notbeen observed in a previous study [1]. We will also discuss the effect of radiation damage on the Li2O2.

Figure 1: Comparison of the normalized O K-

NIXS spectra obtained from discharged cathode,

pristine cathode, and some reference compounds.

References[1] Naba K. Karan et al., J. Phys. Chem. C 116 (2012) 18132.

∗Corresponding author: KUBO.Yoshimi@nims.go.jp

85

NIXS N5

Nonresonant inelastic x-ray scattering spectra of reaction products innonaqueous lithium-air batteries

ChulHo Song1,2, Kimihiko Ito1, Osami Sakata1,2, and Yoshimi Kubo∗1

1GREEN, National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki305-0044, Japan

2Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS),1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan

Rechargeable nonaqueous lithium-air battery (LAB) is a candidate for next-generation energy storagedevices. It is crucial to understand the nature of reaction products, for improving the cycle performanceand decreasing the charge voltage. We have employed synchrotron radiation nonresonant inelastic x-rayscattering (NIXS), which is a powerful tool to obtain bulk sensitive information of the reaction productsin LAB [1]. NIXS measurements were performed on discharged and pristine cathodes, along with somereference compounds at BL12XU of SPring-8. To obtain enough NIXS intensity, the LAB samples weredischarged as much as possible. For a deeply discharged cathode (25 mAh/cm2), the O K-NIXS spectrashowed a clear peak at 531 eV as shown in Fig. 1, which is indicative of the peroxide Li2O2 but has notbeen observed in a previous study [1]. We will also discuss the effect of radiation damage on the Li2O2.

Figure 1: Comparison of the normalized O K-

NIXS spectra obtained from discharged cathode,

pristine cathode, and some reference compounds.

References[1] Naba K. Karan et al., J. Phys. Chem. C 116 (2012) 18132.

∗Corresponding author: KUBO.Yoshimi@nims.go.jp

NIXS N6

Toward understanding phonons in magnetic and non-magnetic phases ofSrFe2As2

N. Murai∗1,2, T. Fukuda1,3, T. Kobayashi2, M. Nakajima2, H. Uchiyama1,4,D. Ishikawa1,4, S. Tsutsui4, H. Nakamura5, M. Machida5, S. Miyasaka2,

S. Tajima2, and A. Q. R. Baron1,2

1Materials Dynamics Laboratory, RIKEN SPring-8 Center2Department of Physics, Osaka University

3Japan Atomic Energy Agency Quantum Beam Science Center (SPring-8/JAEA)4Japan Synchrotron Radiation Research Institute (SPring-8/JASRI)

5Center for Computational Science and e-Systems, Japan Atomic Energy Agency

After the discovery[1] in 2008 of the high superconducting transition temperatures up to Tc = 26 Kin LaFeAsO1-xFx, a huge amount of work including inelastic x-ray scattering (IXS) has been performedto understand the underlying physics in this class of materials. The phonon response of iron-pnictideshas been problematic because measurements of magnetic materials do not refect mode splitting expectedfrom density functional theory (DFT) calculations using magnetic models, while measurements of non-magnetic materials do not agree with non-magnetic DFT calculations[2].

To gain insight into this problem, we performed meV-resolved IXS at SPring-8[3,4] on single crys-tals of SrFe2As2 that were detwinned via application of in-plane uniaxial stress. Our results clearlyshow anisotropy in phonon structure below Ts(= TN ) characterized by mode splitting at tetragonally-equivalent momentum transfers. These measurements were compared to DFT calculations. MagneticDFT calculations give better agreement than non-magnetic calculations, but in most parts of the Bril-louin zone investigated, they overestimate the magnitude of the mode splitting [see Fig.1 (a) and (b)].However, the calculations can be brought into much better agreement with the data by including a phe-nomenological reduction in force constant anisotropy that can be attributed to magnetic fluctuations. Ourmodel incorporating the effect of magnetic fluctuations serves as a starting point for a general model ofphonons in iron-pnictides applicable to both non-magnetic and magnetic phases [see Fig.1 (c) and (d)].

We will discuss the current state of our analysis relating magnetism to the phonon dispersion.

Figure 1: Comparison of the measured dispersion

for detwinned SrFe2As2 and various DFT calcula-

tions at Q = (3 - q, ±(3 + q) 0). (a) and (b) are the

original DFT calculations while (c) and (d) are ad-

hoc modi cations to the magnetic DFT calculations.

∗Corresponding author: naoki@spring8.or.jp

86

NIXS N7

CeRu4Sn6: a candiate for a strongly correlated material with nontrivialtopology

M. Sundermann1, F. Strigari1, T. Willers1, H. Winkler2, A. Prokofiev2, J.M. Ablett3,J.-P. Rueff3, D. Schmitz4, E. Weschke4, M. Moretti Sale5, A. Al-Zein5, A. Tanaka6,

M.W. Haverkort7, D. Kasinathan7, L.H. Tjeng7, S. Paschen2, and A. Severing∗1

1University of Cologne2Vienna University of Technology

3Synchrotron SOLEIL4Helmholz -Zentrum Berlin BESSY II

5ESRF6Hiroshima University

7Max Planck Institute for Chemical Physics of Solids

Topological insulators represent unusual states of matter. Their bulk is insulating and their surfaceis necessarily metallic. While the materials used so far are based on semiconductors, recent theoreticalstudies predict that also strongly correlated systems can show non-trivial topological properties. In par-ticular, it was predicted that Kondo insulators are strongly correlated materials with non trivial topologythus stimulating intensive, ongoing investigations on SmB6 [1-4]. Here we have identified CeRu4Sn6as another material for fulfilling all the conditions [4] for finding topological non trivial states. Ourconclusions are based on advanced x-ray spectroscopic techniques such as core level resonant inelas-tic scattering (PFY-XAS) and non-resonant inelastic scattering (NIXS), combined with band structurecalculations.

References[1] M. Dzero, K. Sun, V. Galitzky and P. Coleman, PRL. 104, 106408 (2010)

[2] T. Takimoto, J. Phys. Soc. Jpn. 80, 123710 (2011)

[3] F. Lu, J.Z. Zhao, H. Weng, Z. Fang, and X. Dai, PRL 110, 096401 (2013)

[4] M. Dzero and V. Galitzki, J. Exp. Theo. Phys, 117, 499 (2013)

∗Corresponding author: severing@ph2.uni-koeln.de

87

NIXS N7

CeRu4Sn6: a candiate for a strongly correlated material with nontrivialtopology

M. Sundermann1, F. Strigari1, T. Willers1, H. Winkler2, A. Prokofiev2, J.M. Ablett3,J.-P. Rueff3, D. Schmitz4, E. Weschke4, M. Moretti Sale5, A. Al-Zein5, A. Tanaka6,

M.W. Haverkort7, D. Kasinathan7, L.H. Tjeng7, S. Paschen2, and A. Severing∗1

1University of Cologne2Vienna University of Technology

3Synchrotron SOLEIL4Helmholz -Zentrum Berlin BESSY II

5ESRF6Hiroshima University

7Max Planck Institute for Chemical Physics of Solids

Topological insulators represent unusual states of matter. Their bulk is insulating and their surfaceis necessarily metallic. While the materials used so far are based on semiconductors, recent theoreticalstudies predict that also strongly correlated systems can show non-trivial topological properties. In par-ticular, it was predicted that Kondo insulators are strongly correlated materials with non trivial topologythus stimulating intensive, ongoing investigations on SmB6 [1-4]. Here we have identified CeRu4Sn6as another material for fulfilling all the conditions [4] for finding topological non trivial states. Ourconclusions are based on advanced x-ray spectroscopic techniques such as core level resonant inelas-tic scattering (PFY-XAS) and non-resonant inelastic scattering (NIXS), combined with band structurecalculations.

References[1] M. Dzero, K. Sun, V. Galitzky and P. Coleman, PRL. 104, 106408 (2010)

[2] T. Takimoto, J. Phys. Soc. Jpn. 80, 123710 (2011)

[3] F. Lu, J.Z. Zhao, H. Weng, Z. Fang, and X. Dai, PRL 110, 096401 (2013)

[4] M. Dzero and V. Galitzki, J. Exp. Theo. Phys, 117, 499 (2013)

∗Corresponding author: severing@ph2.uni-koeln.de

NIXS N8

Probing the structural modifications in glasses induced by temperature orpressure using non-resonant inelastic X-ray scattering

Gérald LELONG∗1, Laurent CORMIER1, Guillaume RADTKE1,James ABLETT2, Jean-Pascal RUEFF2, Christoph SAHLE3, and

Valentina GIORDANO4

1Institut de Minéralogie, Physique des Matériaux et Cosmochimie (IMPMC), Université Pierreet Marie Curie, CNRS-UMR 7590, Paris, France

2Synchrotron SOLEIL, Saint Aubin, 91192 Gif sur Yvette, France3EUROPEAN SYNCHROTRON RADIATION FACILITY, Grenoble, France

4Institut Lumière Matière, Université Claude Bernard Lyon, France

The alkali borate glassy system is peculiar as the short-range order around the network-formingelement can be modified with alkali content. A partial conversion from BO3 triangles to BO4

- tetraedrais observed with the formation of non-bridging oxygen (NBO) atoms leading to a depolymerization ofthe borate framework.1 While the network structure is usually described in terms of connections betweenthe basic structural units (BO3 and BO4), the non-bonding O sites also reflect the network topologyand degree of network polymerization. Recently, we evidenced a spectral signature of the NBOs (violetpeak at 535eV in Figure 1) deduced from the knowledge of the crystalline references and supported bytheoretical calculations.2 The study of lithium borate crystals was a benchmark for the understanding ofthe different features observed in the glasses placed under extreme conditions. By using complex sampleenvironments such as diamond anvil cells or aerodynamic levitation devices coupled to a laser heating,we have been able to fully follow the structural modifications induced by temperature or pressure inalkali borate glasses, such as the evolution of the BO3/BO4 ratio or the appearance/disappearance ofnon-bridging oxygens.

Figure 1: Calculated O K-edge NIXS spectra for

the Li2O-B2O3 crystalline compound. Blue and vio-

let curves represent the respective contribution of the

bridging oxygens and non-bridging oxygens (NBO)

to the full spectrum.

∗Corresponding author: gerald.lelong@impmc.upmc.fr

88

Extremeconditions E1

Role of valence fluctuation on the Ce-based heavy fermion supercondutorsstudied by resonant x-ray emission spectroscopy

H. Yamaoka∗1, Y. Yamamoto2, and J. Mizuki2

1RIKEN SPring-8 Center2Kwansei Gakuin University

In heavy fermion superconductors unconventional superconducting (SC) states are observed, wherethe Cooper pairing is mediated by magnetic spin-spin interaction. On the other hand, heavy fermioncompounds, CeCu2Si2 and CeCu2Ge2 are well known to show pressure-induced two superconductingregimes of SC1 and SC2.[1] In SC1 regime it has been considered that the superconductivity is mediatedby the magnetic spin fluctuations. While, valence-fluctuation mediated superconductivity (VF-SC) sce-nario was proposed theoretically for the SC2 regime, based on the extended periodic Anderson modelwithin a slave-boson mean-field theory.[2] Another proposed scenario for the origin of the SC2 region isthe orbital fluctuation mediated pairing mechanism, suggesting an importance of the c-f hybridization ofthe excited level.[3] It is shown that the superconductivity can be induced in the d-wave channel. Thusthe c-f hybridization may play a role on the superconductivity of Ce-based superconductors. These factsmotivate us to measure the Ce valence for Ce systems.

Pressure dependence of the Ce valence in CeCu2Ge2 has been measured up to 24 GPa at 300 K andto 17 GPa at 18-20 K using x-ray absorption spectroscopy in the partial fluorescence yield.[4] A smoothincrease of the Ce valence with pressure is observed across the two superconducting regions withoutany noticeable irregularity. The chemical pressure dependence of the Ce valence was also measured inCe(Cu1-xNix)2Si at 20 K. A very weak, monotonous increase of the valence with x was observed, withoutany significant change in the two SC regions. The VF-SC theory predicts a rapid change in the Ce valencejust before the maximum of Tc.[2] Within experimental uncertainties, our results show no evidencefor the valence transition with an abrupt change in the valence state near the SC2 region, challengingthe valence-fluctuation mediated superconductivity model in these compounds at high pressure and lowtemperature.

We also study the role of the Ce valence in Ce115 superconductors. The Ce valence of CeCoIn5increases rapidly with pressure, while in CeIr(In0.925Cd0.075)5 the increase of the Ce valence is moregentle. No abrupt change in the Ce valence in the Kondo regime for CeIr(In0.925Cd0.075)5, suggestingthat the valence-fluctuation mediated superconductivity scenario is not likely. X-ray diffraction studysupports the pressure-induced change in the Ce valence. The development of the c-f hybridization gapwas also observed directly at low temperatures with high-resolution photoelectron spectroscopy. Weclarify the correlation between the hybridization gap and the superconductivity.

References[1] H. Q. Yuan and F. Steglich, Physica C 460-462, 141 (2007).

[2] S. Watanabe and K. Miyake, J. Phys.: Condens. Matter 23, 094217 (2011).

[3] L. V. Pourovskii, P. Hansmann, M. Ferrero, and A. Georges, Phys. Rev. Lett. 112, 106407 (2014).

[4] H. Yamaoka, et al., Phys. Rev. Lett. 113, 086403 (2014).

∗Corresponding author: yamaoka@spring8.or.jp

89

Extremeconditions E1

Role of valence fluctuation on the Ce-based heavy fermion supercondutorsstudied by resonant x-ray emission spectroscopy

H. Yamaoka∗1, Y. Yamamoto2, and J. Mizuki2

1RIKEN SPring-8 Center2Kwansei Gakuin University

In heavy fermion superconductors unconventional superconducting (SC) states are observed, wherethe Cooper pairing is mediated by magnetic spin-spin interaction. On the other hand, heavy fermioncompounds, CeCu2Si2 and CeCu2Ge2 are well known to show pressure-induced two superconductingregimes of SC1 and SC2.[1] In SC1 regime it has been considered that the superconductivity is mediatedby the magnetic spin fluctuations. While, valence-fluctuation mediated superconductivity (VF-SC) sce-nario was proposed theoretically for the SC2 regime, based on the extended periodic Anderson modelwithin a slave-boson mean-field theory.[2] Another proposed scenario for the origin of the SC2 region isthe orbital fluctuation mediated pairing mechanism, suggesting an importance of the c-f hybridization ofthe excited level.[3] It is shown that the superconductivity can be induced in the d-wave channel. Thusthe c-f hybridization may play a role on the superconductivity of Ce-based superconductors. These factsmotivate us to measure the Ce valence for Ce systems.

Pressure dependence of the Ce valence in CeCu2Ge2 has been measured up to 24 GPa at 300 K andto 17 GPa at 18-20 K using x-ray absorption spectroscopy in the partial fluorescence yield.[4] A smoothincrease of the Ce valence with pressure is observed across the two superconducting regions withoutany noticeable irregularity. The chemical pressure dependence of the Ce valence was also measured inCe(Cu1-xNix)2Si at 20 K. A very weak, monotonous increase of the valence with x was observed, withoutany significant change in the two SC regions. The VF-SC theory predicts a rapid change in the Ce valencejust before the maximum of Tc.[2] Within experimental uncertainties, our results show no evidencefor the valence transition with an abrupt change in the valence state near the SC2 region, challengingthe valence-fluctuation mediated superconductivity model in these compounds at high pressure and lowtemperature.

We also study the role of the Ce valence in Ce115 superconductors. The Ce valence of CeCoIn5increases rapidly with pressure, while in CeIr(In0.925Cd0.075)5 the increase of the Ce valence is moregentle. No abrupt change in the Ce valence in the Kondo regime for CeIr(In0.925Cd0.075)5, suggestingthat the valence-fluctuation mediated superconductivity scenario is not likely. X-ray diffraction studysupports the pressure-induced change in the Ce valence. The development of the c-f hybridization gapwas also observed directly at low temperatures with high-resolution photoelectron spectroscopy. Weclarify the correlation between the hybridization gap and the superconductivity.

References[1] H. Q. Yuan and F. Steglich, Physica C 460-462, 141 (2007).

[2] S. Watanabe and K. Miyake, J. Phys.: Condens. Matter 23, 094217 (2011).

[3] L. V. Pourovskii, P. Hansmann, M. Ferrero, and A. Georges, Phys. Rev. Lett. 112, 106407 (2014).

[4] H. Yamaoka, et al., Phys. Rev. Lett. 113, 086403 (2014).

∗Corresponding author: yamaoka@spring8.or.jp

Extremeconditions E2

Pressure-induced anomalous valence transition in YbCu5-basedcompounds probed by resonant x-ray emission spectroscopy

H. Yamaoka∗1, N. Tsujii2, Y. Yamamoto3, and J. Mizuki3

1RIKEN SPring-8 Center2National Institute for Materials Science

3Kwansei Gakuin University

Material properties strongly correlated to the degreed of freedom of electrons such as spin, orbitaland charge. In intermetallic compounds valence fluctuation provides additional degree of freedom onpressure- or temperature-driven ground states. Physical properties in the valence fluctuation system couldbe understood by the competition between the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction andthe Kondo effect, which are the interactions between f and conduction c electrons. Pressure changesthe ground state from Kondo to valence fluctuation regime by changing the Kondo temperature or c-fhybridization strength. In Yb system the energy difference between magnetic Yb3+ (4f 13) and non-magnetic Yb2+ (4f 14) states is small and the valence fluctuation has been often observed. Normallymagnetic Yb3+ state is favored under pressure due to its smaller ionic radius of Yb3+ ions compared withthat of Yb2+ ions and thus the Yb valence increases with pressure. However, in Yb compound the reenterto the valence fluctuation region possibly occurs under high pressure.[1]

Here we report the study of the pressure-induced valence transitions in Yb systems of cubic YbCu5and Yb2Pd2Sn. We also perform a systematic study for the other YbCu5 family of YbAgxCu5-x andYb2Cu9 for comparison. We note that pressure has an advantage that we can control the Kondo tempera-ture for the same material uniformly, while in the chemical composition dependence (chemical pressure)easily develop a local distortion. We employ partial fluorescence yield x-ray absorption spectroscopyand resonant x-ray emission spectroscopy to study the valence of the Yb ions as a function of pressureor temperature.[2] In cubic YbCu5 we found anomalous change in the valence; gradual decrease of theYb valence up to around 10-15 GPa, indicating the pressure-induced crossover from localized f state tothe valence fluctuation regime, which cannot be explained by the conventional Anderson model. X-raydiffraction (XRD) under pressure are performed. No structural transion under pressure is observed in theYbCu5 family compounds. While, in Yb2Pd2Sn, which has two quantum critical points, the Yb valencemonotonically increases with pressure, denying a scenario of the reenter to the non-magnetic Yb2+ state.In Yb2Cu9 we also found the decrease of the Yb valence with pressure, but the XRD study showed apossible structural transition.

References[1] A. V. Goltsev and M. M. Abd-Elmeguid, J. Phys. C: Condens. Matter 17, S813 (2005).

[2] H. Yamaoka, et al., Phys. Rev. Lett. 107, 177203 (2011).

∗Corresponding author: yamaoka@spring8.or.jp

90

Extremeconditions E3

A complete high-to-low spin state transition of trivalent cobalt ion inoctahedral symmetry in SrCo0.5Ru0.5O3-δ

Jin-Ming Chen∗1, Yi-Ying Chin1, Zhiwei Hu2, Martin Valldor3, Jenn-Min Lee1,Shu-Chih Haw1, Nozomu Hiraoka1, Hirofumi Ishii1, Chin-Wen Pao1, Ku-Ding Tsuei1,

Ling-Yun Jang1, Chien-Te Chen1, and Liu Hao Tjeng2

1National Synchrotron Radiation Research Center2Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany

3II. Physikalisches Institut, Universitat zu Koln, D-50937 Koln, Germany

The complex metal oxide SrCo0.5Ru0.5O3-δ possesses a slightly distorted perovskite crystal struc-ture. Its insulating nature infers a well-defined charge distribution and the six-fold coordinated transitionmetals have the oxidation states +5 for ruthenium and +3 for cobalt as observed by X-ray spectroscopy.We have discovered that Co3+ ion is purely high spin at room-temperature, which is unique for a Co3+

in an octahedral oxygen surrounding. We attribute this to the crystal field interaction being weaker thanthe Hund’s-rule exchange due to a relatively large mean Co-O distances of 1.98(2) Å, as obtained byEXAFS and X-ray diffraction experiments. A gradual high-to-low spin state transition is completed byapplying high hydrostatic pressure of up to 40 GPa. Across this spin state transition, the Co Kβ emissionspectra can be fully explained by a weighted sum of the high-spin and low-spin spectra. Thereby is themuch debated intermediate spin state of Co3+ absent in this material. These results allow us to draw anenergy diagram depicting relative stabilities of the high, intermediate, and low spin states as functions ofthe metal-oxygen bond length for a Co3+ ion in an octahedral coordination.

∗Corresponding author: jmchen@nsrrc.org.tw

91

Extremeconditions E3

A complete high-to-low spin state transition of trivalent cobalt ion inoctahedral symmetry in SrCo0.5Ru0.5O3-δ

Jin-Ming Chen∗1, Yi-Ying Chin1, Zhiwei Hu2, Martin Valldor3, Jenn-Min Lee1,Shu-Chih Haw1, Nozomu Hiraoka1, Hirofumi Ishii1, Chin-Wen Pao1, Ku-Ding Tsuei1,

Ling-Yun Jang1, Chien-Te Chen1, and Liu Hao Tjeng2

1National Synchrotron Radiation Research Center2Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany

3II. Physikalisches Institut, Universitat zu Koln, D-50937 Koln, Germany

The complex metal oxide SrCo0.5Ru0.5O3-δ possesses a slightly distorted perovskite crystal struc-ture. Its insulating nature infers a well-defined charge distribution and the six-fold coordinated transitionmetals have the oxidation states +5 for ruthenium and +3 for cobalt as observed by X-ray spectroscopy.We have discovered that Co3+ ion is purely high spin at room-temperature, which is unique for a Co3+

in an octahedral oxygen surrounding. We attribute this to the crystal field interaction being weaker thanthe Hund’s-rule exchange due to a relatively large mean Co-O distances of 1.98(2) Å, as obtained byEXAFS and X-ray diffraction experiments. A gradual high-to-low spin state transition is completed byapplying high hydrostatic pressure of up to 40 GPa. Across this spin state transition, the Co Kβ emissionspectra can be fully explained by a weighted sum of the high-spin and low-spin spectra. Thereby is themuch debated intermediate spin state of Co3+ absent in this material. These results allow us to draw anenergy diagram depicting relative stabilities of the high, intermediate, and low spin states as functions ofthe metal-oxygen bond length for a Co3+ ion in an octahedral coordination.

∗Corresponding author: jmchen@nsrrc.org.tw

Extremeconditions E4

Electronic and crystal structures of KxFe2-ySe2 under high pressurestudied by x-ray emission spectroscopy and x-ray diffraction

Y. Yamamoto∗1, H. Yamaoka2, H. Ishii3, N. Hiraoka3, Ku-Ding Tsuei3, Jung-Fu Lin4,H. Fujita5, T. Kagayama5, K. Shimizu5, M. Tanaka6, H. Okazaki7, T. Ozaki1, Y. Takano6,

and J. Mizuki1

1Graduate School of Science and Technology, Kwansei Gakuin University2RIKEN SPring-8 Center

3National Synchrotron Radiation Research Center4Department of Geological Sciences, University of Texas

5KYOKUGEN, Osaka University6National Institute for Materials Science

7Advanced Institute for Materials Research, Tohoku University

11-type FeSe shows the maximum superconducting (SC) transition temperature (Tc) of 8 K. Inter-estingly, in FeSe layers intercalated by alkaline atoms, AxFe2-ySe2 (A=K, Rb, Cs), Tc goes up to 32 K.KxFe2-ySe2 attracts many interests because it shows different characters compared to other Fe-based su-perconductors [1]: (i) Two different phase of Kx

,Fe2-y,Se2 and K0.8Fe1.6Se2 (Fe vacancies ordered 245

phase) coexist with essential phase separation. (ii) KxFe2-ySe2 has large magnetic moment of 3.3µB/Fe.(iii) KxFe2-ySe2 has no hole Fermi surface, preventing the applicability of the idea widely discussed forthe iron pnictides on the Fermi Surface nesting. (iv) Tc decreases monotonically with pressure and dis-appear superconductivity around 10 GPa. However, with further pressure, superconductivity re-emergeswith high Tc of 48 K [2]. The mechanism of the appearance of the two SC regimes has not been under-stood yet.

Here we report our study with x-ray diffraction (XRD) and x-ray emission spectroscopy (XES) underpressure for K0.61Fe1.65Se2 (Tc = 44 K) and K0.77Fe1.68Se2 (Tc = 32 K), which have different phaseseparation. The XES technique has made it possible to probe local magnetic moment from integratedabsolute difference (IAD) value of Fe Kβ emission spectra [3]. We also performed the x-ray absorption(XAS) measurements with partial fluorescence (PFY) mode at the Fe K absorption edge. Structuralphase transition from I4/m to I4/mmm was observed at 11 GPa in 245 phase. The electronic structures oftwo superconductors show a slight difference under pressure. The XES spectra indicate that KxFe2-ySe2system goes from high-spin state to low-spin state with pressure. This result is consistent with pressureevolution of PFY-XAS spectra, which show increase of the intensity of the pre-edge and shoulder peakswith pressure, indicating the increase of the hybridization of Fe 3d-Se 4p and Fe 4p-Se 4d.

References[1] E. Dagotto, Rev. Mod. Phys. 85, 849 (2013).

[2] Gao, et al., Phy. Rev. B 89, 094514 (2014).

[3] H. Gretarsson et al., Phys. Rev. B 84, 100509 (2011).

∗Corresponding author: yamayoshi@kwansei.ac.jp

92

Extremeconditions E5

New transitory phases of silica under high pressure

Qingyang Hu∗1,2, Ho-kwang Mao1 and Howard Sheng2

1Geophysical Laboratory, Carnegie Institution of Washington2George Mason University

Silica is one of the most-abundant natural compounds and a major component of the Earth’s crustand mantle. Its various high-pressure forms make it an often-used study subject for scientists interestedin the transition between different chemical phases under extreme conditions, such as those mimickingthe deep Earth1,2. Compressing single-crystal coesite SiO2 under hydrostatic pressures of 26∼53 giga-pascal at room temperature, we discover a new polymorphic phase transition mechanism of coesite topost-stishovite, by means of single-crystal synchrotron x-ray diffraction experiment and first-principlescomputational modeling1. The transition features the formation of multiple previously unknown triclinicphases of SiO2 on the transition pathway as structural intermediates. Coexistence of the low-symmetryphases results in extensive splitting of the original coesite x-ray diffraction peaks that appear as dra-matic peak broadening and weakening, resembling an amorphous material. This work provides newinsights into the structural transition of SiO2 crystal under high pressures, and clarifies the issue of thepressure-induced amorphization of coesite, which has often been cited as an archetypal example of theamorphization phenomena in general2.

Figure 1: A simulated visual representation of the

structural transition from coesite to post-stishovite.

The silicon atoms (blue spheres) surrounded by four

oxygen atoms (red spheres) are shown as blue tetra-

hedrons. The silicon atoms surrounded by six oxy-

gen atoms are shown as green octahedrons. The in-

termediate silicon polyhedra are not filled in with

color, showing the four stages that are neither all-

blue like coesite nor all-green like post-stishovite.

∗Corresponding author: qhu@carnegiescience.edu

93

Extremeconditions E5

New transitory phases of silica under high pressure

Qingyang Hu∗1,2, Ho-kwang Mao1 and Howard Sheng2

1Geophysical Laboratory, Carnegie Institution of Washington2George Mason University

Silica is one of the most-abundant natural compounds and a major component of the Earth’s crustand mantle. Its various high-pressure forms make it an often-used study subject for scientists interestedin the transition between different chemical phases under extreme conditions, such as those mimickingthe deep Earth1,2. Compressing single-crystal coesite SiO2 under hydrostatic pressures of 26∼53 giga-pascal at room temperature, we discover a new polymorphic phase transition mechanism of coesite topost-stishovite, by means of single-crystal synchrotron x-ray diffraction experiment and first-principlescomputational modeling1. The transition features the formation of multiple previously unknown triclinicphases of SiO2 on the transition pathway as structural intermediates. Coexistence of the low-symmetryphases results in extensive splitting of the original coesite x-ray diffraction peaks that appear as dra-matic peak broadening and weakening, resembling an amorphous material. This work provides newinsights into the structural transition of SiO2 crystal under high pressures, and clarifies the issue of thepressure-induced amorphization of coesite, which has often been cited as an archetypal example of theamorphization phenomena in general2.

Figure 1: A simulated visual representation of the

structural transition from coesite to post-stishovite.

The silicon atoms (blue spheres) surrounded by four

oxygen atoms (red spheres) are shown as blue tetra-

hedrons. The silicon atoms surrounded by six oxy-

gen atoms are shown as green octahedrons. The in-

termediate silicon polyhedra are not filled in with

color, showing the four stages that are neither all-

blue like coesite nor all-green like post-stishovite.

∗Corresponding author: qhu@carnegiescience.edu

Extremeconditions E6

Observation of plasmons in liquid Rb at elevated temperatures

T. Hagiya∗1, K. Matsuda1, K. Kimura2, N. Hiraoka3, H. Hayashi1, Y.Kajihara4, M.Inui4, andM.Yao1

1Graduate School of Science, Kyoto University2Department of Physics, Kumamoto University

3NSRRC/SPring-84Graduate School of Integrated Arts and Sciences, Hiroshima University

Liquid alkali metals near the melting point are regarded a simple metals, however, as the density ofthe fluid is reduced, they depart from such a picture and the constituents in metallic fluids (electrons andions) are in highly correlated state [1]. The previous structural study of liquid Rb reveals that the inter-atomic distance decreases in spite of volume expansion [2]. It was suggested that this structural feature isconnected with the instability of low-density electron gas [3]. We have so far carried out inelastic X-rayscattering (IXS) experiments focusing on plasmon behaviors in liquid Rb [4]. According to the resultsof plasmon dispersions near the melting point, the effect of interband transition is reduced in the liquidstate which indicates that the conduction electrons in the liquid state are more suitably described withthe electron gas model than in the solid state. These observations motivate us to investigate plasmonbehaviors at lower density regions of liquid Rb. We have performed IXS experiments at high tempera-ture region (573K, 773K, 1073K, 1273K). The experiments were carried out in the range of momentumtransfer from 0.28 Å-1 to 0.70 Å-1 and energy transfer from 0.5 eV to 6.5 eV on the Taiwan IXS beamlineBL12XU at SPring-8. High-temperature and high-pressure (50bar) conditions were achieved by using aninternally heated high-pressure vessel which is pressurized by He gas. In Figure 1 the peak arising fromplasmon is observed around energy transfer ∼ 3.5 eV. The peak position of the plasmon energy shifts toa lower energy side as the density decreases.

Figure 1: IXS spectra of liquid Rb for a momen-

tum transfer of q = 0.45 Å−1.Vertical offsets are

added for clarify.

References[1] F. Hensel and W.W.Warren, Jr., Fluid Metals (Princeton University,Princeton, NJ, 1999).

[2] K. Matsuda, K. Tamura and M. Inui, Phys. Rev. Lett. 98, 096401 (2007).

[3] G. D. Mahan, Many-Particle Physics (Kluwer Academic/Plenum, New York, 2000).

[4] K. Kimura, K. Matsuda, N. Hiraoka et al., Phys. Rev. B. 89, 014206 (2014).

∗Corresponding author: hagiya@scphys.kyoto-u.ac.jp

94

Extremeconditions E7

The Frenkel Line: a direct experimental evidence for the newthermodynamic boundary

Dima Bolmatov∗1, Mikhail Zhernenkov1, Alessandro Cunsolo1, and Yong Q. Cai1

1Brookhaven National Laboratory

While scientists have a good theoretical understanding of the heat capacity of both solids and gases, ageneral theory of the heat capacity of liquids has always remained elusive. Apart from being an awkwardhole in our knowledge, heat capacity – the amount of heat needed to change a substance’s temperatureby a certain amount – is a relevant quantity that it would be nice to be able to predict [1]. Here, wepresent a phonon-based approach to liquids and supercritical fluids to describe its thermodynamics interms of sound propagation [2,3]. We demonstrate that the internal liquid energy has transverse soundpropagation gaps and explain their evolution with temperature variations on the P-T diagram [1-3]. Thephonon-based theoretical framework covers the Debye theory of solids, the phonon theory of liquids, andthermodynamic limits such as the Delong-Petit and the ideal gas thermodynamic limits [3]. As a result,the experimental evidence for the new thermodynamic boundary in the supercritical state (the Frenkelline) on the P-T phase diagram will be demonstrated [4-7]. We report on inelastic X-ray scattering ex-periments combined with the molecular dynamics simulations on deeply supercritical Ar. The presentedresults unveil the mechanism and regimes of sound propagation in the liquid matter and provide com-pelling evidence for the adiabatic-to-isothermal longitudinal sound propagation transition. As a result, auniversal link will be demonstrated between the positive sound dispersion (PSD) phenomenon and theorigin of transverse sound propagation revealing the viscous-to-elastic crossover in compressed liquids.Both can be considered as a universal fingerprint of the dynamic response of a liquid. They can be usedthen for a signal detection and analysis of a dynamic response in deep water and other fluids which isrelevant for describing the thermodynamics of gas giants. The consequences of this finding will be dis-cussed, including a physically justified way to demarcate the interior and the atmosphere in gas giantssuch as Jupiter and Saturn [4-7].

∗Corresponding author: d.bolmatov@gmail.com

95

Extremeconditions E7

The Frenkel Line: a direct experimental evidence for the newthermodynamic boundary

Dima Bolmatov∗1, Mikhail Zhernenkov1, Alessandro Cunsolo1, and Yong Q. Cai1

1Brookhaven National Laboratory

While scientists have a good theoretical understanding of the heat capacity of both solids and gases, ageneral theory of the heat capacity of liquids has always remained elusive. Apart from being an awkwardhole in our knowledge, heat capacity – the amount of heat needed to change a substance’s temperatureby a certain amount – is a relevant quantity that it would be nice to be able to predict [1]. Here, wepresent a phonon-based approach to liquids and supercritical fluids to describe its thermodynamics interms of sound propagation [2,3]. We demonstrate that the internal liquid energy has transverse soundpropagation gaps and explain their evolution with temperature variations on the P-T diagram [1-3]. Thephonon-based theoretical framework covers the Debye theory of solids, the phonon theory of liquids, andthermodynamic limits such as the Delong-Petit and the ideal gas thermodynamic limits [3]. As a result,the experimental evidence for the new thermodynamic boundary in the supercritical state (the Frenkelline) on the P-T phase diagram will be demonstrated [4-7]. We report on inelastic X-ray scattering ex-periments combined with the molecular dynamics simulations on deeply supercritical Ar. The presentedresults unveil the mechanism and regimes of sound propagation in the liquid matter and provide com-pelling evidence for the adiabatic-to-isothermal longitudinal sound propagation transition. As a result, auniversal link will be demonstrated between the positive sound dispersion (PSD) phenomenon and theorigin of transverse sound propagation revealing the viscous-to-elastic crossover in compressed liquids.Both can be considered as a universal fingerprint of the dynamic response of a liquid. They can be usedthen for a signal detection and analysis of a dynamic response in deep water and other fluids which isrelevant for describing the thermodynamics of gas giants. The consequences of this finding will be dis-cussed, including a physically justified way to demarcate the interior and the atmosphere in gas giantssuch as Jupiter and Saturn [4-7].

∗Corresponding author: d.bolmatov@gmail.com

High resolutionscattering H1

Element-Specific Phonon Dispersion Relations in a Filled SkutteruditeSmFe4Sb12

Satoshi Tsutsui∗1, Hisao Kobayashi2, Alfred Q. R. Baron3, Yoshitaka Yoda1, andHitoshi Sugawara4

1Japan Synchrotron Radiation Research Institute, SPring-82Graduate School of Materials Science, University of Hyogo

3Material Dynamics Laboratory, RIKEN SPring-8 Center4Graduate School of Science, Kobe University

Cage-structured compounds are a candidate for thermoelectric materials. Thermoelectric materialsrequire high thermal resistivity and electric conductivity. Mechanism of thermal resistivity is not simple:heat is not carried only by acoustic phonon; Wiedermann-Frantz law suggests that electric contributionof thermal conductivity is proportionate to electric conductivity. Phonons in cage-structured compoundsplay an important role for thermal resistivity. On viewpoints of the “Phonon-Glass-Electron-Crystal”(PGEC) model [1], low-lying phonon modes due to an atom in a cage, which a crystal structure expects,disturbs heat carrying in cage-structured compounds. Such low-lying modes are also a localized modein this model.

Combination of inelastic X-ray scattering (IXS) and nuclear resonant inelastic scattering (NRIS) isuseful to interpret phonon dispersion relation without any models: IXS provides phonon dispersion rela-tions of materials; NRIS provides element-specific phonon density of states. We applied the combinationof these techniques to elucidate the role of phonons for thermal resistivity in a filled skutterudites. Wechose a filled skutterudite of SmFe4Sb12, which consists of only the elements including Mössbauer iso-topes. Each Sm atom includes a cage consisting of twelve Sb atoms. In addition, phonon density ofstates was reported by inelastic neutron scattering and NRIS in some RFe4Sb12 (R: rare-earth) [2-5].

A series of inelastic X-ray scattering experiments were carried out at BL09XU for NRIS andBL35XU for IXS in SPring-8. Comparison the experimental results obtained by IXS and NRIS using57Fe, 121Sb and 149Sm nuclei reveals hybridization between an optical mode due to Sm atomic motionand an acoustic mode due to Fe and Sb atomic motion. This work denies presence of localized modesin a filled skutterudies of RFe4Sb12, although some previous reports suggest the presence of localizedmodes in these compounds.

References[1] G. A. Slack, “CRC Handbook of Thermoelectrics”, Ed. By D. Rowe, p. 407, CRC press, Boca, Raton

(1995).

[2] V. Keppens et al., Nature 397, 856 (1998).

[3] G. J. Long et al., Phys. Rev. B 71, 14301 (2005).

[4] M. M. Koza et al., Nature Mat. 7, 805 (2008).

[5] S. Tsutsui et al., J. Phys. Soc. Jpn. 77, 037601 (2008).

∗Corresponding author: satoshi@spring8.or.jp

96

High resolutionscattering H2

Hard X-ray Spectroscopy on Organometallic Complexes usinga High Resolution Multi-Crystal Von-Hamos Spectrometer

Manuel Harder∗1, Hasan Yavas1, Christian Sternemann2, Wojciech Gawelda3,Christian Bressler3,6, Georg Spiekermann1,4, Thomas Büning2, Mehran Taherkhani1,

Didem Ketenoglu5, and Metin Tolan2

1Deutsches Elektronen-Synchrotron2TU Dortmund

3European XFEL4Geoforschungszentrum Potsdam

5Ankara University6Center for Ultrafast Imaging

One major challenge in modern chemistry is to understand the dynamics of reactions in catalysts andphoto-active molecules like chlorophyll and extended porphyrins [1]. Also, functional transition metaldevices, for example magnetic switches using molecular magnetism as described in [2], are of highrelevance. Hard x-ray spectroscopic techniques are powerful tools to study the electronic and geometricstructure of these compounds under ambient conditions, in order to reveal the dynamics, which takeplace on a time scale down to femtoseconds [3, 4]. Since most catalytic reactions take place in theliquid phase, a combination of hard x-ray spectrometers with femtosecond time resolution and a liquidjet sample injection is required.

To take up the challenges of time resolved x-ray spectroscopy in the femtosecond regime, a sampleenvironment combining a flat-sheet liquid jet together with a von-Hamos spectrometer has been designedfor the FXE end station of the European XFEL. The advantage of this spectrometer originates fromits energy dispersive geometry that enables x-ray emission and inelastic x-ray scattering experimentsusing fixed monochromatic incident x-rays as provided by the XFEL. The spectrometer, based on thedesign by Alonso-Mori [5], can be used for x-ray emission spectroscopy (XES), resonant x-ray emissionspectroscopy (RXES) as well as x-ray Raman spectroscopy (XRS). Therefore, it is capable to probe theelectronic structure of both, ligands and core metal atoms of complexes.

The spectrometer was commissioned and characterized at beamlines BL9 and P01 of DELTA andPETRA III synchrotron sources, respectively. Feasibility studies to investigate the sensitivity of x-rayRaman scattering by looking at different organo-metallic samples were performed on the ID20 beamlineat the ESRF. RXES and XES studies of organo-metallic complexes were performed on the beamline P01at PETRA III.

Within this poster, we discuss scientific applications for this setup and present first experimentalresults.

References[1] H. S. Cho et al., PNAS, 107, 7281-7286 (2010)

[2] Venkataramani et al., Science 331, 445 (2011)

[3] P. Glatzel et al., Coord. Chem. Rev. 249(1-2), 65-95 (2005)

[4] U. Bergmann et al., Microchem. J. 71(2-3), 221-230 (2002)

[5] Alonso-Mori et al., Rev. Sci. Inst. 83 073114 (2012)

∗Corresponding author: manuel.harder@desy.de

97

High resolutionscattering H2

Hard X-ray Spectroscopy on Organometallic Complexes usinga High Resolution Multi-Crystal Von-Hamos Spectrometer

Manuel Harder∗1, Hasan Yavas1, Christian Sternemann2, Wojciech Gawelda3,Christian Bressler3,6, Georg Spiekermann1,4, Thomas Büning2, Mehran Taherkhani1,

Didem Ketenoglu5, and Metin Tolan2

1Deutsches Elektronen-Synchrotron2TU Dortmund

3European XFEL4Geoforschungszentrum Potsdam

5Ankara University6Center for Ultrafast Imaging

One major challenge in modern chemistry is to understand the dynamics of reactions in catalysts andphoto-active molecules like chlorophyll and extended porphyrins [1]. Also, functional transition metaldevices, for example magnetic switches using molecular magnetism as described in [2], are of highrelevance. Hard x-ray spectroscopic techniques are powerful tools to study the electronic and geometricstructure of these compounds under ambient conditions, in order to reveal the dynamics, which takeplace on a time scale down to femtoseconds [3, 4]. Since most catalytic reactions take place in theliquid phase, a combination of hard x-ray spectrometers with femtosecond time resolution and a liquidjet sample injection is required.

To take up the challenges of time resolved x-ray spectroscopy in the femtosecond regime, a sampleenvironment combining a flat-sheet liquid jet together with a von-Hamos spectrometer has been designedfor the FXE end station of the European XFEL. The advantage of this spectrometer originates fromits energy dispersive geometry that enables x-ray emission and inelastic x-ray scattering experimentsusing fixed monochromatic incident x-rays as provided by the XFEL. The spectrometer, based on thedesign by Alonso-Mori [5], can be used for x-ray emission spectroscopy (XES), resonant x-ray emissionspectroscopy (RXES) as well as x-ray Raman spectroscopy (XRS). Therefore, it is capable to probe theelectronic structure of both, ligands and core metal atoms of complexes.

The spectrometer was commissioned and characterized at beamlines BL9 and P01 of DELTA andPETRA III synchrotron sources, respectively. Feasibility studies to investigate the sensitivity of x-rayRaman scattering by looking at different organo-metallic samples were performed on the ID20 beamlineat the ESRF. RXES and XES studies of organo-metallic complexes were performed on the beamline P01at PETRA III.

Within this poster, we discuss scientific applications for this setup and present first experimentalresults.

References[1] H. S. Cho et al., PNAS, 107, 7281-7286 (2010)

[2] Venkataramani et al., Science 331, 445 (2011)

[3] P. Glatzel et al., Coord. Chem. Rev. 249(1-2), 65-95 (2005)

[4] U. Bergmann et al., Microchem. J. 71(2-3), 221-230 (2002)

[5] Alonso-Mori et al., Rev. Sci. Inst. 83 073114 (2012)

∗Corresponding author: manuel.harder@desy.de

High resolutionscattering H3

Inelastic x-ray scattering as a probe of the polyamorphism of vitreousgermania

Alessandro Cunsolo∗1, Yan Li2, Nalaka C. Kodituwakku1, Shibing Wang3,Daniele Antonangeli4, Filippo Bencivenga5, Andrea Battistoni5, Roberto Verbeni7,

Satoshi Tsutsui8, Alfred Q. R. Baron9, Ho-Kwang Mao10, Dima Bolmatov1, and Yong Cai1

1NSLS-II, Brookhaven National Laboratory, Upton, NY 11973, USA2Computational Science Center, Brookhaven National Laboratory, Upton, NY 11973, USA3Department of Geological and Environmental Sciences, Stanford University, Stanford, CA

94305, USA4Institut de Mineralogie, de Physique des Materiaux et de Cosmochimie, UMR CNRS 7590,

Sorbonne Universites - UPMC, Museum National d’Historie Naturelle, IRD Unite 206, 75252Paris, France

5Sincrotrone Trieste, S.S. 14 km 163,5 in AREA Science Park 34012 Basovizza, Trieste, Italy6Dipartimento di Fisica, Università degli Studi di Trieste, I-34127 Trieste, Italy

7European Synchrotron Radiation Facility (ESRF), 71 avenue des Martyrs, 38043 Grenoble,France

8Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198, Japan9Japan Synchrotron Radiation Research Institute, SPring-8, Sayo, Hyogo 679-5198, Japan

10Geophysical Laboratory Carnegie Institution of Washington, 5251 Broad Branch Road, NW,Washington, DC 20015, USA and Center for High Pressure Science & Technology Advanced

Research, Pudong, Shanghai, 201203, China

A recent study [1] demonstrated how Inelastic X Ray Scattering can be successfully used as a probeof polyamorphism (PA) phenomena in liquids. The work focuses on vitreous GeO2 from ambient pres-sure up to pressures well beyond that of the known a-quartz-to-rutile PA transition. A line-shape analysisof IXS spectra evidenced significant differences in the sound dispersion below and above the PA tran-sition. Furthermore, first-principle lattice dynamics calculations led to interpret these changes as theevolution from a quartz-like to a rutile-like dynamic response. Overall, this work represents the firstevidence of a fingerprint of PA phenomena on the high-frequency sound dispersion.

References[1] A. Cunsolo et al., Signature of a polyamorphic transition in the THz spectrum of vitreous GeO2

submitted to Sci. Rep.

∗Corresponding author: acunsolo@bnl.gov

98

High resolutionscattering H4

Single crystal elasticity of CaIrO3 and (Mg,Fe,Al)(Si,Al)O3 using inelasticX-ray scattering

Hiroshi Fukui∗1,3, Akira Yoneda2, and Alfred Q.R. Baron3

1Graduate School of Material Science, University of Hyogo2Institute for study of the earth’s interior, Okayama Univeristy

3Materials Dynamics Laboratory, RIKEN SPring-8 Center

Single crystal elasticity of the earth’s lower mantle materials is important physical property to un-derstand chemical and thermal structures of the earth’s interior. Some synthesized samples of the lowermantle materials are tiny and opaque. Inelastic X-ray scattering technique is a powerful tool to investigatethat property of these samples.

We have performed IXS measurements on CaIrO3 with a Cmcm postperovskite structure [1] and(Mg,Fe,Al)(Si,Al)O3 with a Pbnm perovskite structure [2] and revealed their full elastic stiffness matri-ces. The Cmcm-CaIrO3 is an analogue material of Cmcm-MgSiO3, which is considered a main com-ponent of D" layer just above the Earth’s core-mantle boundary. The Pbnm-(Mg,Fe,Al)(Si,Al)O3 is adominant material of the lower mantle. We attempted to explain the seismic anomalies observed in thedeep mantle using their single crystal elasticity.

References[1] A. Yoneda, H. Fukui, F. Xu, A. Nakatsuka, A. Yoshiasa, Y. Seto, K. Ono, S. Tsutsui, H. Uchiyama,

and A.Q.R. Baron: Elastic anisotropy of experimetanl analogues of perovskite and post perovskitehelp to interpret D" diversity, Nature Comm. 5, 3453 (2014).

[2] H. Fukui, A. Yoneda, N. Tsujino, A. Nakatsuka, S. Kamada, E. Ohtani, A. Shatskiy, N. Hirao, H.Uchiyama, S. Tsutsui, and A.Q.R. Baron: Compositional heterogeneity of bridgmanite explains thelarge low shear velocity provinces (submitted).

∗Corresponding author: fukuih@sci.u-hyogo.ac.jp

99

High resolutionscattering H4

Single crystal elasticity of CaIrO3 and (Mg,Fe,Al)(Si,Al)O3 using inelasticX-ray scattering

Hiroshi Fukui∗1,3, Akira Yoneda2, and Alfred Q.R. Baron3

1Graduate School of Material Science, University of Hyogo2Institute for study of the earth’s interior, Okayama Univeristy

3Materials Dynamics Laboratory, RIKEN SPring-8 Center

Single crystal elasticity of the earth’s lower mantle materials is important physical property to un-derstand chemical and thermal structures of the earth’s interior. Some synthesized samples of the lowermantle materials are tiny and opaque. Inelastic X-ray scattering technique is a powerful tool to investigatethat property of these samples.

We have performed IXS measurements on CaIrO3 with a Cmcm postperovskite structure [1] and(Mg,Fe,Al)(Si,Al)O3 with a Pbnm perovskite structure [2] and revealed their full elastic stiffness matri-ces. The Cmcm-CaIrO3 is an analogue material of Cmcm-MgSiO3, which is considered a main com-ponent of D" layer just above the Earth’s core-mantle boundary. The Pbnm-(Mg,Fe,Al)(Si,Al)O3 is adominant material of the lower mantle. We attempted to explain the seismic anomalies observed in thedeep mantle using their single crystal elasticity.

References[1] A. Yoneda, H. Fukui, F. Xu, A. Nakatsuka, A. Yoshiasa, Y. Seto, K. Ono, S. Tsutsui, H. Uchiyama,

and A.Q.R. Baron: Elastic anisotropy of experimetanl analogues of perovskite and post perovskitehelp to interpret D" diversity, Nature Comm. 5, 3453 (2014).

[2] H. Fukui, A. Yoneda, N. Tsujino, A. Nakatsuka, S. Kamada, E. Ohtani, A. Shatskiy, N. Hirao, H.Uchiyama, S. Tsutsui, and A.Q.R. Baron: Compositional heterogeneity of bridgmanite explains thelarge low shear velocity provinces (submitted).

∗Corresponding author: fukuih@sci.u-hyogo.ac.jp

Comptonscattering C1

Spin and orbital selective magnetization curves of Tb-Co film

Akane Agui∗1, Hiroshi Sakurai2, Kousuke Suzuki2, Syouta Takubo2, andXiaoxi Liu3

1Japan Atomic Energy Agency2Gunma university2Shinshu university

Magnetization switching process of rare earth transition metal (RE-TM) perpendicular magneticanisotropy (PMA) film with a high squareness ratio had been understood to be caused by nucleationof magnetization all at once during applied magnetic field changing. Recently we measured spin, orbital,and element selective magnetization curves of an amorphous Tb43Co57 film with no residual magnetiza-tion by using a magnetic Compton scattering measurement and found the different magnetic switchingbehavior between the spin magnetic moment and orbital magnetic moment [1]. Therefore it may beimportant to study magnetization process from microscopic views. In this study we report spin, orbital,and element selective magnetization curves of a Tb28Co72 PMA film with a high squareness ratio.

The specimen was amorphous Tb28Co72 film which deposited by an RF sputtering onto an Al foilsubstrate in Ar. A composite target consisting of Tb and Co chips was used to deposit the amorphousfilm. The Compton scattering experiment was carried out at BL08W in SPring-8, Japan.

In Fig. 1(a), spin and orbital, magnetization curves (SSMH and OSMH) are shown by closed andopen circles. A solid curve is total magnetization measured by superconducting quantum interface device(SQUID) magnetometer. The direction of total magnetic moment is in same as SSMH but not OSMH.Figure 1(b) shows the ratio of spin and orbital magnetic moment. The ratio of magnetic moment ofTb and Co components seem to be almost constant. This may show that spin and orbital moment wellbalance in this Tb28Co72 film.

Our result will provide information about the developing high speed and the good quality magneticrecording media material.

Figure 1: (a) Magnetization curve of Tb23Co77

film. •:Spin magnetization. ◦:Orbital magnetization.

–: Total magnetization. The error bar of orbital mag-

netic moment is assumed to the same as that of spin

magnetic moment. (b) Magnetization ratio spin com-

ponent to orbital component of Tb23Co77.

∗Corresponding author: agui@spring8.or.jp

100

Comptonscattering C2

Observing the half-metallic ferromagnetism of Co2MnSi throughCompton scattering

Thomas Millichamp∗1, David Ernsting1, Jude Laverock1, Stephen Dugdale1, David Kersh2,Jonathan Duffy2, Sean Giblin3, Jonathan Taylor4, Dharmalingam Prabhakaran5,

Grazyna Kontrym-Sznajd6, and Malgorzata Samsel-Czekala6

1H.H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, UK2Department of Physics, University of Warwick, Coventry, CV4 7AL, UK

3School of Physics and Astronomy, Cardiff University, Cardiff, CF24 3AA, UK4DMSC - European Spallation Source, Copenhagen 2100, Denmark

5Clarendon Laboratory, Oxford, OX1 3PU, UK6Polish Academy of Science, Wroclaw, Poland

Full-Heusler compounds were of initial interest as a ferromagnetic phase could be stabilised withoutincluding ferromagnetic elements. More recent interest is due to them being purported half-metallicferromagnets (HMFs) that have complete spin polarisation of the carriers at the Fermi level combinedwith large (spin) magnetic moments [1]. Experimentally realisable HMFs are extremely desirable inspintronic applications such as spin injectors and ultra-efficient magnetoelectronic devices [2].

DFT calculations have predicted Co2MnSi be half-metallic [3]. Experimentally, Co2MnSi demon-strates an extremely high Curie temperature of 985K combined with a very large magnetic moment [4].Proving the existence of the half-metallic state in bulk samples has been difficult as stoichiometric sam-ples have proved somewhat elusive and disorder can introduce minority states at the Fermi level. Therehave, however, been favourable indications of complete spin polarisation using thin film samples [5].

Here, we present Compton scattering measurements of the electron momentum density (EMD) forbulk Co2MnSi performed at SPring-8. Measuring along so-called special directions allows for a full threedimensional reconstruction from just seven Compton profiles using the method developed by Kontrym-Sznajd et al. [6]. Furthermore, magnetic Compton scattering results, measuring the bulk spin moment,have been performed to search for the integer spin moment expected of HMFs. By combining these twoinelastic scattering techniques, and with comparison to DFT calculations using the ELK full-potentialcode [7], the lack of minority states at the Fermi level and resulting half-metallicity is demonstrated.

References[1] R. A. de Groot et al., Phys. Rev. Lett. 50,2024-2027 (1983)

[2] C. Felser et al., Angew. Chem. Int. Ed. 46(5), 668-699 (2007)

[3] S. Ishida et al., J. Phys. Soc. Japan 64(6), 2152-2157 (1995)

[4] P. J. Brown et al., J. Phys.: Condens. Matter 12(8), 1827 (2000)

[5] M. Jourdan et al., Nat. Commun.5, 3974 (2014)

[6] G. Kontrym-Sznajd et al., J. Appl. Crystal.44(6), 1246-1254 (2011)

[7] http://elk.sourceforge.net and D. Ernsting et al., J. Phys.: Condens. Matter 26,495501 (2014)

∗Corresponding author: tm9229@bristol.ac.uk

101

Comptonscattering C2

Observing the half-metallic ferromagnetism of Co2MnSi throughCompton scattering

Thomas Millichamp∗1, David Ernsting1, Jude Laverock1, Stephen Dugdale1, David Kersh2,Jonathan Duffy2, Sean Giblin3, Jonathan Taylor4, Dharmalingam Prabhakaran5,

Grazyna Kontrym-Sznajd6, and Malgorzata Samsel-Czekala6

1H.H. Wills Physics Laboratory, University of Bristol, Bristol, BS8 1TL, UK2Department of Physics, University of Warwick, Coventry, CV4 7AL, UK

3School of Physics and Astronomy, Cardiff University, Cardiff, CF24 3AA, UK4DMSC - European Spallation Source, Copenhagen 2100, Denmark

5Clarendon Laboratory, Oxford, OX1 3PU, UK6Polish Academy of Science, Wroclaw, Poland

Full-Heusler compounds were of initial interest as a ferromagnetic phase could be stabilised withoutincluding ferromagnetic elements. More recent interest is due to them being purported half-metallicferromagnets (HMFs) that have complete spin polarisation of the carriers at the Fermi level combinedwith large (spin) magnetic moments [1]. Experimentally realisable HMFs are extremely desirable inspintronic applications such as spin injectors and ultra-efficient magnetoelectronic devices [2].

DFT calculations have predicted Co2MnSi be half-metallic [3]. Experimentally, Co2MnSi demon-strates an extremely high Curie temperature of 985K combined with a very large magnetic moment [4].Proving the existence of the half-metallic state in bulk samples has been difficult as stoichiometric sam-ples have proved somewhat elusive and disorder can introduce minority states at the Fermi level. Therehave, however, been favourable indications of complete spin polarisation using thin film samples [5].

Here, we present Compton scattering measurements of the electron momentum density (EMD) forbulk Co2MnSi performed at SPring-8. Measuring along so-called special directions allows for a full threedimensional reconstruction from just seven Compton profiles using the method developed by Kontrym-Sznajd et al. [6]. Furthermore, magnetic Compton scattering results, measuring the bulk spin moment,have been performed to search for the integer spin moment expected of HMFs. By combining these twoinelastic scattering techniques, and with comparison to DFT calculations using the ELK full-potentialcode [7], the lack of minority states at the Fermi level and resulting half-metallicity is demonstrated.

References[1] R. A. de Groot et al., Phys. Rev. Lett. 50,2024-2027 (1983)

[2] C. Felser et al., Angew. Chem. Int. Ed. 46(5), 668-699 (2007)

[3] S. Ishida et al., J. Phys. Soc. Japan 64(6), 2152-2157 (1995)

[4] P. J. Brown et al., J. Phys.: Condens. Matter 12(8), 1827 (2000)

[5] M. Jourdan et al., Nat. Commun.5, 3974 (2014)

[6] G. Kontrym-Sznajd et al., J. Appl. Crystal.44(6), 1246-1254 (2011)

[7] http://elk.sourceforge.net and D. Ernsting et al., J. Phys.: Condens. Matter 26,495501 (2014)

∗Corresponding author: tm9229@bristol.ac.uk

Comptonscattering C3

The Fermi surface of the anti-perovskite superconductor MgCNi3S.B. Dugdale∗1, D. Ernsting1, D. Billington1, T. E. Millichamp1, R.A. Edwards1,

H.A. Sparkes2, D. Kersh3, J.A. Duffy3, S.R. Giblin4, J.W. Taylor5, N.D. Zhigadlo6, andB. Batlogg6

1H.H. Wills Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, UK2School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, UK

3Department of Physics, University of Warwick, Coventry, CV4 7AL, UK4School of Physics and Astronomy, Cardiff University, Cardiff CF24 3AA, UK

5DMSC - ESS, Universitetsparken 1, Copenhagen 2100, Denmark6Laboratory for Solid State Physics, ETH Zürich, CH-8093 Zürich, Switzerland

The perovskite structure hosts a wide range of phenomena, from ferroelectricity and colossal mag-netoresistance through to HTc superconductivity in the cuprates and pnictides. When superconductivity(Tc ∼ 8K) was discovered in the anti-perovskite MgCNi3 by He et al., it provoked great speculationabout the order parameter symmetry, given the Ni content and possible proximity to ferromagnetism [1].With the original experiments performed on polycrystals indicating strong-coupling superconductivityof a possibly unconventional type [2], it has taken some time for single crystals to become available [3],and for consensus to develop around a conventional electron-phonon s-wave pairing [4]. For any metal,a study of the Fermi surface (FS) topology is considered an important step towards understanding theelectronic structure, and after an initial flurry of theoretical studies [5-8] a lack of suitable single crystalshas thus far prevented such an experimental study. While the polycrystals were C deficient (typical com-position MgC0.96Ni3 [1]), single crystals tend to also be Ni deficient [3, 4]. Here we present a Comptonscattering study of MgC0.93Ni2.85.The momentum density projected along [001] was reconstructed from6 Compton profiles measured at 300K on BL08W at SPring-8. From an LCW analysis [9], the projectedoccupation within the BZ has been obtained, and compared with expectations based on the FS. The ex-periments are complemented by calculations in which the disorder (from the presence of vacancies) ismodelled with supercells, and the CPA [10-12].

References[1] T. He et al., Nature 411 54 (2001)

[2] Z.Q. Mao et al., Phys. Rev. B 67 094501 (2003)

[3] H.-S. Lee et al., Adv. Mater. 19 1807 (2007)

[4] R.T. Gordon et al., Phys. Rev. B 87 094520 (2013)

[5] S.B. Dugdale and T. Jarlborg, Phys. Rev. B 64 100508(R) (2001)

[6] D.J. Singh and I.I. Mazin, Phys. Rev. B 64 140507(R) (2001)

[7] J.H. Shim, S. K. Kwon, and B. I. Min Phys. Rev. B 64 180510(R) (2001)

[8] H. Rosner et al., Phys. Rev. Lett. 88 027001 (2001)

[9] D.G. Lock, V.H.C. Crisp and R.N. West, J. Physics F: Metal Physics 3 561 (1973)

[10] http://elk.sourceforge.net and D. Ernsting et al., J. Phys.: Condens. Matter 26 495501 (2014)

[11] http://www.quantum-espresso.org and P. Gianozzi et al., J. Phys.: Condens. Matter 21 395502(2009)

[12] http://ebert.cup.uni-muenchen.de and H. Ebert et al., Rep. Prog. Phys. 74 096501 (2011)

∗Corresponding author: s.b.dugdale@bristol.ac.uk

102

Comptonscattering C4

X-ray Compton scattering measurements of fluid rubidium

K. Matsuda∗1, T. Fukumaru1, K. Kimura2, T. Hagiya1, Y. Kajihara3, M. Inui3, K. Tamura4,M. Yao1, M. Ito5, and Y. Sakurai5

1Graduate School of Science, Kyoto University2Graduate School of Science and Technology, Kumamoto University

3Graduate School of Integrated Arts and Sciences, Hiroshima University4Graduate School of Engineering, Kyoto University

5SPring-8/JASRI

Fluid systems have been offering a unique opportunity where various physical properties are charac-terized by the densities that are drastically extended from those of liquid near the melting point to thoseof vapors around the critical point. In particular, metallic fluids are a system in which the electronic stateis strongly dependent on the thermodynamic state and they undergo a metal-nonmetal transition aroundthe critical density [1]. Among the elemental metals, we focus on alkali metals since they are regardedas a simple metal. The nearly free-electron gas model is quite effective in describing the behaviors ofthe conduction electrons and this character is also preserved upon melting. We have so far carried outx-ray diffraction measurements for fluid rubidium along the liquid-vapor coexistence curve and observedthat structural inhomogeneity started to appear in the early stage of expansion. The results suggest thatattractive force among ions is enhanced as the fluid density decreases. We consider charge fluctuation ofvalence electrons is largely responsible for this observation [2]. In order to observe the electronic states,we have carried out X-ray Compton scattering measurements for fluid rubidium. The observation revealsthat the experimentally obtained Compton profiles of the fluids exhibit a marked departure from those ofthe electron gas in the density region where the structural inhomogeneity has been observed.

References[1] F. Hensel and W. W. Warren, Jr., Fluid Metals; Liquid-Vapor Transition of Metals, (Princeton Uni-

versity Press, Princeton, NJ, 1999).

[2] K. Matsuda, K. Tamura, M. Inui, Physical Review Letters, 98, 096401 (2007).

∗Corresponding author: kazuhiro-matsuda@scphys.kyoto-u.ac.jp

103

Comptonscattering C4

X-ray Compton scattering measurements of fluid rubidium

K. Matsuda∗1, T. Fukumaru1, K. Kimura2, T. Hagiya1, Y. Kajihara3, M. Inui3, K. Tamura4,M. Yao1, M. Ito5, and Y. Sakurai5

1Graduate School of Science, Kyoto University2Graduate School of Science and Technology, Kumamoto University

3Graduate School of Integrated Arts and Sciences, Hiroshima University4Graduate School of Engineering, Kyoto University

5SPring-8/JASRI

Fluid systems have been offering a unique opportunity where various physical properties are charac-terized by the densities that are drastically extended from those of liquid near the melting point to thoseof vapors around the critical point. In particular, metallic fluids are a system in which the electronic stateis strongly dependent on the thermodynamic state and they undergo a metal-nonmetal transition aroundthe critical density [1]. Among the elemental metals, we focus on alkali metals since they are regardedas a simple metal. The nearly free-electron gas model is quite effective in describing the behaviors ofthe conduction electrons and this character is also preserved upon melting. We have so far carried outx-ray diffraction measurements for fluid rubidium along the liquid-vapor coexistence curve and observedthat structural inhomogeneity started to appear in the early stage of expansion. The results suggest thatattractive force among ions is enhanced as the fluid density decreases. We consider charge fluctuation ofvalence electrons is largely responsible for this observation [2]. In order to observe the electronic states,we have carried out X-ray Compton scattering measurements for fluid rubidium. The observation revealsthat the experimentally obtained Compton profiles of the fluids exhibit a marked departure from those ofthe electron gas in the density region where the structural inhomogeneity has been observed.

References[1] F. Hensel and W. W. Warren, Jr., Fluid Metals; Liquid-Vapor Transition of Metals, (Princeton Uni-

versity Press, Princeton, NJ, 1999).

[2] K. Matsuda, K. Tamura, M. Inui, Physical Review Letters, 98, 096401 (2007).

∗Corresponding author: kazuhiro-matsuda@scphys.kyoto-u.ac.jp

Experimentalfrontier F1

The high resolution soft X-ray double stage Raman Spectrometer atFLASH

Siarhei Dziarzhytski∗1, Gunter Brenner1, Benjamin Dicke2,3, Mykola Biednov2,3,Holger Weigelt1, Ruben Reininger4, and Michael Rubhausen2,3

1Deutsches Elektronen-Synchrotron, Notkestr. 85 22607 Hamburg, Germany2Institut fuer Angewandte Physik, University Hamburg, Jungiusstrasse 11 20355 Hamburg,

Germany3Center for Free-Electron Laser Science Notkestr. 85 22607 Hamburg, Germany

4Argonne National Laboratory 9700 S. Cass Avenue Lemont, IL 60439 USA

The soft X-ray free-electron laser FLASH at DESY, Germany, has been in operation as a user facilitysince 2005, delivering high brilliance radiation for photon experiments in the wavelength range between20 eV to about 250 eV with GW peak power, pulse durations between 20 fs and 200 fs, and pulse ener-gies of up to 500 µJ [1]. These ultra-short and intense free-electron laser pulses allow investigating andobserving directly the ultra-fast dynamics of matter at the nanoscale. Up to now 5 beamlines transportthe FEL radiation to different experimental end-stations in the FLASH1 experimental hall. Two beamlinebranches PG1 and PG2 share a high-resolution plane grating monochromator (PGM), which allows dif-ferent classes of experiments to be performed in the fields of gas phase physics, magnetic spectroscopy,high resolution photoelectron spectroscopy, surface chemistry, soft x-ray diffraction, RIXS and holog-raphy. While PG2 provides beam for different user experiments, PG1 is permanently equipped with aunique high-resolution soft X-ray double stage Raman spectrometer. This instrument has been devel-oped at University Hamburg in collaboration with DESY for inelastic scattering (Raman) experiments inthe soft X-ray (VUV) spectral region from 20 to 200 eV, providing an unprecedented spectral resolutionof 2-15 meV and very efficient elastic line suppression, which should also allow studies of low energyquasiparticles in solids.

First results have been obtained on spin and two phonon excitations. The electronic screening of theCoulomb on-site repulsion has been studied in doped and undoped Cuprates by scanning the incidentphoton energy over the Cu-M2,3 edge [2]. After an upgrade and optics realignment of the instrument aswell as the optimization of the FEL focus at the sample position, the Raman spectrometer is currently inits final commissioning phase. Here the latest results of the commissioning studies and perspectives ofthe soft X-ray double stage Raman spectrometer at FLASH are presented.

References[1] V. Ayvazyan et al. Eur. Phys. J. D 37 (2006), 297-303

[2] A. Rusydi et al. PRL 113 (2014), 067001-6

∗Corresponding author: siarhei.dziarzhytski@desy.de

104

Experimentalfrontier F2

A von Hamos x-ray spectrometer at PETRA III P64 beamline: design andapplications

Aleksandr Kalinko∗1,2, Wolfgang Caliebe2 and Matthias Bauer1

1University of Paderborn, Faculty of Sciences, Department of Chemistry, Germany2DESY Photon Science, Hamburg, Germany

The newly build P64 XAS beamline at PETRA III with estimated flux of ∼1013 photons per secondand beam size of 150x50 µm2 is excellent basis for "flux-hungry" experimental techniques. One of thosetechniques is time-resolved x-ray emission spectroscopy. Therefore a state of the art x-ray emissionspectrometer is developed and build in order to make a full use of the powerful beam characteristics ofP64 beamline.

The spectrometer is designed for time-resolved (≥500 µs) high resolution (<0.5 eV) x-ray emissionspectroscopy (XES). It is based on the dispersive von Hamos geometry [1] allowing to measure full x-rayemission spectrum simultaneously and thus leading to the possibility to study fast changes in the matterduring chemical reactions or external excitations (temperature, pressure, light, atmosphere).

The spectrometer is equipped with array of up to 4x4 analyzer crystals which diffract and focusemitted radiation from the sample to up to two 2D detectors. The different Si analyzer crystal typesallows to measure emission lines in 4 - 12 keV energy range. Lower limit is given by beamline’s energyrange, while upper limit is determined by efficiency decrease of the Si detector at higher energies. Theuse of the two detectors will allow to measure several emission lines simultaneously.

During the design phase the xrt [2] (XRayTracer) python software library for ray tracing was used totest different scattering geometries and optimize spectrometer’s performance.

The sample environment for the spectrometer includes He closed cycle cryostat, cell for in-situ chem-ical reactions and user provided sample cells.

References[1] L. v. Hamos, Naturwiss. 1932, 20, 705

[2] K. Klementiev and R. Chernikov, Proc. SPIE 9209, Adv. Comp. Methods for X-Ray Optics III,92090A

∗Corresponding author: aleksandr.kalinko@desy.de

105

Experimentalfrontier F2

A von Hamos x-ray spectrometer at PETRA III P64 beamline: design andapplications

Aleksandr Kalinko∗1,2, Wolfgang Caliebe2 and Matthias Bauer1

1University of Paderborn, Faculty of Sciences, Department of Chemistry, Germany2DESY Photon Science, Hamburg, Germany

The newly build P64 XAS beamline at PETRA III with estimated flux of ∼1013 photons per secondand beam size of 150x50 µm2 is excellent basis for "flux-hungry" experimental techniques. One of thosetechniques is time-resolved x-ray emission spectroscopy. Therefore a state of the art x-ray emissionspectrometer is developed and build in order to make a full use of the powerful beam characteristics ofP64 beamline.

The spectrometer is designed for time-resolved (≥500 µs) high resolution (<0.5 eV) x-ray emissionspectroscopy (XES). It is based on the dispersive von Hamos geometry [1] allowing to measure full x-rayemission spectrum simultaneously and thus leading to the possibility to study fast changes in the matterduring chemical reactions or external excitations (temperature, pressure, light, atmosphere).

The spectrometer is equipped with array of up to 4x4 analyzer crystals which diffract and focusemitted radiation from the sample to up to two 2D detectors. The different Si analyzer crystal typesallows to measure emission lines in 4 - 12 keV energy range. Lower limit is given by beamline’s energyrange, while upper limit is determined by efficiency decrease of the Si detector at higher energies. Theuse of the two detectors will allow to measure several emission lines simultaneously.

During the design phase the xrt [2] (XRayTracer) python software library for ray tracing was used totest different scattering geometries and optimize spectrometer’s performance.

The sample environment for the spectrometer includes He closed cycle cryostat, cell for in-situ chem-ical reactions and user provided sample cells.

References[1] L. v. Hamos, Naturwiss. 1932, 20, 705

[2] K. Klementiev and R. Chernikov, Proc. SPIE 9209, Adv. Comp. Methods for X-Ray Optics III,92090A

∗Corresponding author: aleksandr.kalinko@desy.de

Experimentalfrontier F3

CLEAR x-ray spectrometer at ALBA Synchrotron Facility

L. Simonelli∗1, D. Heinis1, I. Preda1, L. Ribó1, and K. Klementiev1

1ALBA Synchrotron Facility

The CLEAR spectrometer [1], that have been recently installed at the CLÆSS beam-line at theAlba synchrotron, and that it is now under commissioning, is based on the Rowland circle geometry(Rowland circle of 1 m, radius of the crystal curvature) with four exchangeable crystals with dynamicalsagittal bending to access a wide Bragg angular range, i.e. 30-80 degrees. Its unique architecture allowsmeasurements with good energy resolution in a continuous large energy range, i.e. from 2 to 22 keV.

Main novelty, respect the other already existing x-ray spectrometer [2-6], comes from the analyzeritself, which consist of a series of diced crystal stripes organized in Johansson geometry [7]. This config-uration, together with the use of a striped 1D detector, prevents θ -2θ scans by allowing energy dispersivemeasurements [8, 9] in two scales: some eV (in-Rowland position of the sample) and some hundred eV(off-Rowland position of the sample).

Moreover CLEAR collect the radiation scattered from the sample in back or forward scattering ge-ometry, with the direct beam passing through a hole into the analyzer itself. This, coupled with theunusually wide energy range accessible at CLÆSS (2.4-70 keV), allow to access incredibly small andhigh momentum transfers.

Here we present not only the status of the commissioning of such a spectrometer that we expect tobe operational in 2016, but also we compare its characteristics to the already existing spectrometers tounderline its peculiarity and the kind of experiments that will profit of such instrument.

References[1] K. Klementiev, Conceptual Design Report “XAS beamline at the ALBA Synchrotron Light Facility”

(2006) (https://intranet.cells.es/Beamlines/CLAESS/EXD-BL22-GD-0006.pdf)

[2] Edmund Welter et al. “A new X-ray spectrometer with large focusing crystal analyzer”, J. Syn-chrotron Rad. 12, 448-454 (2005).

[3] Roberto Verbeni et. al, “Multiple-element spectrometer for non-resonant inelastic X-ray spec-troscopy of electronic excitations”, J. Synchrotron Rad. (2009). 16, 469-476

[4] Jean-Louis Hazemann et al., “High-resolution spectroscopy on an X-ray absorption beamline”,J.SynchrotronRad. 16, 283-2 (2009).

[5] Evgeny Kleymenov et al., “Five-element Johann-type x-ray emission spectrometer with a single-photon-counting pixel detector”, Rev. of Scientific Inst. 82, 065107 (2011)

[6] G. Vankó et al., “Spin-state studies with XES and RIXS: From static to ultrafast”, Journal of ElectronSpectroscopy and Related Phenomena 188 (2013) 166-171

[7] R. P. PHIZACKERLE et al., “An Energy-Dispersive Spectrometer for the Rapid Measurement ofX-ray Absorption Spectra Using Synchrotron Radiation”, J. Appl. Cryst. (1983). 16, 220-232

[8] S. Huotari et al., “Improving the performance of high-resolution X-ray spectrometers with position-sensitive pixel detectors”, J.SynchrotronRad. 12, 467-4 (2005).

[9] Roberto Alonso-Mori et al., “A multi-crystal wavelength dispersive x-ray spectrometer” REVIEWOF SCIENTIFIC INSTRUMENTS 83, 073114 (2012).

∗Corresponding author: lsimonelli@cells.es

106

Experimentalfrontier F4

Realization of the Core Level Emission Analyzer and Reflectometer atALBA

D. Heinis∗1, L.Simonelli1, I. Preda2, L. Ribó1, and K. Klementiev2

1ALBA SYNCHROTRON LIGHT SOURCE2MAX-lab SYNCHROTRON LIGHT SOURCE

The X-rays CLEAR spectrometer [1] have been very recently installed at the CLÆSS beam-lineat the Alba synchrotron near Barcelona, and it is now under commissioning. Its unique architecturewill allow measurements with good energy resolution in a continuous large energy range (from 2 to 22keV). Like most modern X-rays spectrometers [2-6], CLEAR is based on the Rowland configurationwhere the analyzer crystal, the sample and the detector are simultaneously placed along a same circle (inCLEAR, Rowland circle of 1 m, radius of the crystal curvature). Main novelty comes from the analyzeritself, which consists of a series of diced crystal stripes organized in Johansson geometry [7]. Thisconfiguration, together with the use of a striped 1D detector, prevents θ -2θ scans by allowing energydispersive measurements [8, 9] in two scales: some eV (in-Rowland position of the sample) and somehundred eV (off-Rowland position of the sample). Sagittal focusing for a wide Bragg angular range(30-80 degrees) is performed by dynamically bending the individual stripes one respect to each other.Moreover, by passing the incident X-rays beam through a hole into the analyzer itself, CLEAR is able towork in back or forward scattering geometry. Coupled with the unusually wide energy range providedat CLÆSS (2.4-70 keV), we access incredibly small and high momentum transfers. Here, we presentthe technical challenge of the conceptual design [1] and the practical realization of such Johansson-typecrystal analyzers.

References[1] K. Klementiev, Conceptual Design Report “XAS beamline at the ALBA Synchrotron Light Facility”

(2006) (https://intranet.cells.es/Beamlines/CLAESS/EXD-BL22-GD-0006.pdf)

[2] Edmund Welter et al. “A new X-ray spectrometer with large focusing crystal analyzer”, J. Syn-chrotron Rad. 12, 448-454 (2005).

[3] Roberto Verbeni et. al, “Multiple-element spectrometer for non-resonant inelastic X-ray spec-troscopy of electronic excitations”, J. Synchrotron Rad. (2009). 16, 469-476

[4] Jean-Louis Hazemann et al., “High-resolution spectroscopy on an X-ray absorption beamline”,J.SynchrotronRad. 16, 283-2 (2009).

[5] Evgeny Kleymenov et al., “Five-element Johann-type x-ray emission spectrometer with a single-photon-counting pixel detector”, Rev. of Scientific Inst. 82, 065107 (2011)

[6] G. Vankó et al., “Spin-state studies with XES and RIXS: From static to ultrafast”, Journal of ElectronSpectroscopy and Related Phenomena 188 (2013) 166-171

[7] R. P. PHIZACKERLE et al., “An Energy-Dispersive Spectrometer for the Rapid Measurement ofX-ray Absorption Spectra Using Synchrotron Radiation”, J. Appl. Cryst. (1983). 16, 220-232

[8] S. Huotari et al., “Improving the performance of high-resolution X-ray spectrometers with position-sensitive pixel detectors”, J.SynchrotronRad. 12, 467-4 (2005).

[9] Roberto Alonso-Mori et al., “A multi-crystal wavelength dispersive x-ray spectrometer” REVIEWOF SCIENTIFIC INSTRUMENTS 83, 073114 (2012).

∗Corresponding author: dheinis@cells.es

107

Experimentalfrontier F4

Realization of the Core Level Emission Analyzer and Reflectometer atALBA

D. Heinis∗1, L.Simonelli1, I. Preda2, L. Ribó1, and K. Klementiev2

1ALBA SYNCHROTRON LIGHT SOURCE2MAX-lab SYNCHROTRON LIGHT SOURCE

The X-rays CLEAR spectrometer [1] have been very recently installed at the CLÆSS beam-lineat the Alba synchrotron near Barcelona, and it is now under commissioning. Its unique architecturewill allow measurements with good energy resolution in a continuous large energy range (from 2 to 22keV). Like most modern X-rays spectrometers [2-6], CLEAR is based on the Rowland configurationwhere the analyzer crystal, the sample and the detector are simultaneously placed along a same circle (inCLEAR, Rowland circle of 1 m, radius of the crystal curvature). Main novelty comes from the analyzeritself, which consists of a series of diced crystal stripes organized in Johansson geometry [7]. Thisconfiguration, together with the use of a striped 1D detector, prevents θ -2θ scans by allowing energydispersive measurements [8, 9] in two scales: some eV (in-Rowland position of the sample) and somehundred eV (off-Rowland position of the sample). Sagittal focusing for a wide Bragg angular range(30-80 degrees) is performed by dynamically bending the individual stripes one respect to each other.Moreover, by passing the incident X-rays beam through a hole into the analyzer itself, CLEAR is able towork in back or forward scattering geometry. Coupled with the unusually wide energy range providedat CLÆSS (2.4-70 keV), we access incredibly small and high momentum transfers. Here, we presentthe technical challenge of the conceptual design [1] and the practical realization of such Johansson-typecrystal analyzers.

References[1] K. Klementiev, Conceptual Design Report “XAS beamline at the ALBA Synchrotron Light Facility”

(2006) (https://intranet.cells.es/Beamlines/CLAESS/EXD-BL22-GD-0006.pdf)

[2] Edmund Welter et al. “A new X-ray spectrometer with large focusing crystal analyzer”, J. Syn-chrotron Rad. 12, 448-454 (2005).

[3] Roberto Verbeni et. al, “Multiple-element spectrometer for non-resonant inelastic X-ray spec-troscopy of electronic excitations”, J. Synchrotron Rad. (2009). 16, 469-476

[4] Jean-Louis Hazemann et al., “High-resolution spectroscopy on an X-ray absorption beamline”,J.SynchrotronRad. 16, 283-2 (2009).

[5] Evgeny Kleymenov et al., “Five-element Johann-type x-ray emission spectrometer with a single-photon-counting pixel detector”, Rev. of Scientific Inst. 82, 065107 (2011)

[6] G. Vankó et al., “Spin-state studies with XES and RIXS: From static to ultrafast”, Journal of ElectronSpectroscopy and Related Phenomena 188 (2013) 166-171

[7] R. P. PHIZACKERLE et al., “An Energy-Dispersive Spectrometer for the Rapid Measurement ofX-ray Absorption Spectra Using Synchrotron Radiation”, J. Appl. Cryst. (1983). 16, 220-232

[8] S. Huotari et al., “Improving the performance of high-resolution X-ray spectrometers with position-sensitive pixel detectors”, J.SynchrotronRad. 12, 467-4 (2005).

[9] Roberto Alonso-Mori et al., “A multi-crystal wavelength dispersive x-ray spectrometer” REVIEWOF SCIENTIFIC INSTRUMENTS 83, 073114 (2012).

∗Corresponding author: dheinis@cells.es

Experimentalfrontier F5

0.1-meV-Resolution Broadband Imaging Spectrographs for InelasticX-ray Scattering

Yuri Shvyd’ko∗1

1Argonne National Laboratory

A spectrograph is an optical instrument that disperses photons of different energies into distinct di-rections and space locations, and images photon spectra on a position-sensitive detector. Spectrographsconsist of collimating, angular dispersive, and focusing optical elements. Feasibility of hard x-ray spec-trographs with an ultra-high spectral resolution (0.1-meV resolution) has been experimentally demon-strated recently [1]. Bragg reflecting crystals arranged in an asymmetric scattering geometry have beenused as the dispersing elements. The spectral window of imaging in the demonstrated device, however,was narrow, only 0.45 meV.

Here we show that the ultra-high-resolution spectrographs with a significantly increased spectralwindow of imaging of up to a few tens of meVs are feasible and can be efficiently applied for inelastic x-ray scattering (IXS) spectroscopy [2]. Such spectrographs, equivalent to an IXS spectrometer with morethan hundred 0.1-meV-resolution analyzers, will enable IXS spectroscopy with the ultra-high 0.1-meVresolution and very high efficiency, applicable both at synchrotron and x-ray free-electron laser facilities.

References[1] Yu. Shvyd’ko, S. Stoupin, K. Mundboth, and J.-H. Kim "Hard-x-ray spectrographs with resolution

beyond 100 micro-eV," Phys. Rev. A, 87, (2013) 043835

[2] Yu. Shvyd’ko, "Theory of angular dispersive imaging hard x-ray spectrographs", Phys. Rev. A, 91,(2015) 053817

∗Corresponding author: shvydko@aps.anl.gov

108

Energy materialsand related P1

Non-Destructive Measurement of in-operando Lithium Concentration inBatteries via X-ray Compton Scattering

Kosuke Suzuki∗1, Bernardo Barbiellini2, Yuuki Orikasa3, Stanishaw Kaprzyk2,4,Masayoshi Itou5, Kentarou Yamamoto3, Yung Jui Wang2,6, Hasnain Hafiz2,

Yoshiharu Uchimoto3, Arun Bansil2, Yoshiharu Sakurai5, and Hiroshi Sakurai1

1Faculty of Science and Technology, Gunma University2Department of Physics, Northeastern University

3Graduate School of Human and Environmental Studies, Kyoto University4Faculty of Physics and Applied Computer Science, AGH University of Science and

Technology5Japan Synchrotron Radiation Research Institute (JASRI), SPring-86Advanced Light Source, Lawrence Berkeley National Laboratory

Non-destructive determination of lithium concentration in a working battery is an indispensable toolfor the battery industry for addressing safety and other issues. X-ray Compton scattering techniqueis uniquely suited for probing lithium distribution in batteries under non-destructive conditions sincethe X-ray Compton scattering uses high-energy X-rays over 100 keV, which can effectively penetratea closed electrochemical cell. In particular, lineshape of the Compton profile is sensitive to changes inchemical composition of the target material. Here, we discuss a quantitative method for determininglithium concentration in LixMn2O4 electrode material and its application to a commercial coin battery(CR2032) based on Compton measurements carried out using 115 keV X-rays at BL08W beamline ofSPring-8, Japan. Compton profiles obtained from LixMn2O4 are found to be sensitive to the lithiumcomposition in the low momentum region. We introduce a parameter S in order to evaluate lithiumconcentration from experimental data. The experimental S-parameters are found to depend linearly onLi concentration. S-parameters computed theoretically by using Hartree-Fock and KKR-CPA methodsreproduce the observed x-dependency, supporting our experimental finding that the S-parameters areproportional to the Li concentration. We observed time-dependency of the S-parameter from CR2032under discharge. By using linearity between the S-parameter and lithium concentration as a calibrationtool, we successfully obtained the change of lithium concentration in the coin battery.

This work was supported by the Japan Science and Technology Agency, MEXT KAKENHI, and theU.S. Department of Energy (Basic Energy Sciences/Division of Materials Science).

∗Corresponding author: kosuzuki@gunma-u.ac.jp

109

Energy materialsand related P1

Non-Destructive Measurement of in-operando Lithium Concentration inBatteries via X-ray Compton Scattering

Kosuke Suzuki∗1, Bernardo Barbiellini2, Yuuki Orikasa3, Stanishaw Kaprzyk2,4,Masayoshi Itou5, Kentarou Yamamoto3, Yung Jui Wang2,6, Hasnain Hafiz2,

Yoshiharu Uchimoto3, Arun Bansil2, Yoshiharu Sakurai5, and Hiroshi Sakurai1

1Faculty of Science and Technology, Gunma University2Department of Physics, Northeastern University

3Graduate School of Human and Environmental Studies, Kyoto University4Faculty of Physics and Applied Computer Science, AGH University of Science and

Technology5Japan Synchrotron Radiation Research Institute (JASRI), SPring-86Advanced Light Source, Lawrence Berkeley National Laboratory

Non-destructive determination of lithium concentration in a working battery is an indispensable toolfor the battery industry for addressing safety and other issues. X-ray Compton scattering techniqueis uniquely suited for probing lithium distribution in batteries under non-destructive conditions sincethe X-ray Compton scattering uses high-energy X-rays over 100 keV, which can effectively penetratea closed electrochemical cell. In particular, lineshape of the Compton profile is sensitive to changes inchemical composition of the target material. Here, we discuss a quantitative method for determininglithium concentration in LixMn2O4 electrode material and its application to a commercial coin battery(CR2032) based on Compton measurements carried out using 115 keV X-rays at BL08W beamline ofSPring-8, Japan. Compton profiles obtained from LixMn2O4 are found to be sensitive to the lithiumcomposition in the low momentum region. We introduce a parameter S in order to evaluate lithiumconcentration from experimental data. The experimental S-parameters are found to depend linearly onLi concentration. S-parameters computed theoretically by using Hartree-Fock and KKR-CPA methodsreproduce the observed x-dependency, supporting our experimental finding that the S-parameters areproportional to the Li concentration. We observed time-dependency of the S-parameter from CR2032under discharge. By using linearity between the S-parameter and lithium concentration as a calibrationtool, we successfully obtained the change of lithium concentration in the coin battery.

This work was supported by the Japan Science and Technology Agency, MEXT KAKENHI, and theU.S. Department of Energy (Basic Energy Sciences/Division of Materials Science).

∗Corresponding author: kosuzuki@gunma-u.ac.jp

Energy materialsand related P2

Hydrogen Desorption Behavior of Magnesium- and Calcium-Hydroxides

Christoph Sahle∗1, Christian Sternemann2, and Arndt Remhof3

1European Synchrotron radiation Facility2Experimentelle Physik I / DELTA, Technische Universität Dortmund, D-44221 Dortmund,

Germany3Hydrogen and Energy, EMPA, Ch-8600 Dübendorf, Switzerland

Zero emission propulsion is a long standing societal dream and would pose an important contributionto lower the anthropogenic contribution to climate change caused by carbon emission [Churchard2011].Besides energy storage in electrochemical cells, storage of hydrogen as energy carrier is a promisingstep toward realizing this dream. However, the storage of hydrogen, especially for mobile applications,remains challenging [Schlapbach2001]. Conventional hydrogen storage strategies, i.e. liquefying orpressurizing hydrogen for storage states challenges since the resulting storage devices are large and heavyand ergo do not meet the standards needed for mobile applications. Hydrogen storage in metal boro-hydrides is a promising solution for mobile devices, since these materials offer a high mass percentageof hydrogen at simultaneous low overall density [Li2011]. For metal boro-hydrides, such as LiBH4,NaBH4, Mg(BH4)2, and Ca(BH4)2, to function properly as hydrogen storage, reversible desorption, i.e.cycleability, is necessary. However, reversibility/cycling is often hindered by unwanted reaction by-products in the de-hydrogenation reactions such as the [B12H12]−2-containing phases. These phasesare kinetically stable and act as boron sinks [Li2011]. Although it was found that the decompositionproceeds in multiple steps and is even partially reversible, the details of the decomposition mechanismsand possible formation of boron sinks in the intermediate steps is still unknown. The amorphous natureof some of the final and intermediate compounds make the investigation of the important details of thede- and rehydrogenation mechanisms difficult. Especially so since these details strongly depend on theexperimental conditions and thus need to be investigated in situ.

In this contribution, we present how we used x-ray Raman scattering (XRS) spectroscopy at theboron K- and the calcium and magnesium L2,3-edge, to analyze the decomposition of M(BH4)2 (M =Mg, Ca) both in and ex situ.

∗Corresponding author: christoph.sahle@esrf.fr

110

Theory Q1

Relativistic Configuration Interaction Method for L2,3-edges andK-pre-edge RIXS of 3d Transition Metal Oxides

Hidekazu Ikeno∗1

1Nanoscience and Nanotechnology Research Center, Research Organization for the 21stCentury, Osaka Prefecture University

Resonant inelastic x-ray scattering (RIXS) at transition metal (TM) L2,3-edges and K-pre-edge hasattracted much attention for investigating electronic structures and dynamics of various type of TM com-pounds. Thanks to the recent development of experimental equipment, these RIXS spectra can be mea-sured in high-energy resolution. In order to interpret fine structures, and extract useful information fromexperimental RIXS spectra, a reliable theoretical tool is necessary.

The shapes of TM L2,3-edges and K-pre-edge RIXS are dominated by the so-called multiplet effectsthat can be ascribed to the strong electronic correlations between 2p and 3d electrons, as is the case ofx-ray absorption spectra (XAS). The ligand field multiplet method is a commonly used to analyze TML2,3-edges and K-pre-edge RIXS. Though it successfully applied to reproduce many experimental results,the method cannot be used to predict the spectra a priori, because of the use of adjustable parameters. Inorder to fully utilize the RIXS for advanced material science, an ab-initio method that can be applied toarbitrary atomic structures with predictive performance is strongly desired.

In this work, the author developed the ab-initio configuration interaction (CI) method for TM L2,3-edges and K-pre-edge RIXS spectra. The electronic exchange-correlation effects between a core-holeand 3d electrons are rigorously taken into account by including all possible electronic configurations forthe expressing many-electron wavefunctions. Relativistic effects are fully taken into account by solvingthe Dirac equation instead of non-relativistic Schrödinger equation. This approach has already beensuccessfully applied for reproducing TM L2,3-edge XAS [1]. The RIXS spectra can also be calculatedby following the Kramers-Heisenberg formula [2]. The linear dichroism as well as the magnetic circulardichroism of RIXS can also be calculated.

In this presentation, some benchmarking results of L2,3-edges and K-pre-edge RIXS will be shown.The power of the ab-initio CI method for quantitatively reproducing experimental RIXS spectra isdemonstrated.

References[1] H. Ikeno, T. Mizoguchi, and I. Tanaka, Phys. Rev. B83,155107 (2011).

[2] H. A. Kramers and W. Heisenberg, Z. Phys.24,681 (1924)

∗Corresponding author: h-ikeno@21c.osakafu-u.ac.jp

111

Theory Q1

Relativistic Configuration Interaction Method for L2,3-edges andK-pre-edge RIXS of 3d Transition Metal Oxides

Hidekazu Ikeno∗1

1Nanoscience and Nanotechnology Research Center, Research Organization for the 21stCentury, Osaka Prefecture University

Resonant inelastic x-ray scattering (RIXS) at transition metal (TM) L2,3-edges and K-pre-edge hasattracted much attention for investigating electronic structures and dynamics of various type of TM com-pounds. Thanks to the recent development of experimental equipment, these RIXS spectra can be mea-sured in high-energy resolution. In order to interpret fine structures, and extract useful information fromexperimental RIXS spectra, a reliable theoretical tool is necessary.

The shapes of TM L2,3-edges and K-pre-edge RIXS are dominated by the so-called multiplet effectsthat can be ascribed to the strong electronic correlations between 2p and 3d electrons, as is the case ofx-ray absorption spectra (XAS). The ligand field multiplet method is a commonly used to analyze TML2,3-edges and K-pre-edge RIXS. Though it successfully applied to reproduce many experimental results,the method cannot be used to predict the spectra a priori, because of the use of adjustable parameters. Inorder to fully utilize the RIXS for advanced material science, an ab-initio method that can be applied toarbitrary atomic structures with predictive performance is strongly desired.

In this work, the author developed the ab-initio configuration interaction (CI) method for TM L2,3-edges and K-pre-edge RIXS spectra. The electronic exchange-correlation effects between a core-holeand 3d electrons are rigorously taken into account by including all possible electronic configurations forthe expressing many-electron wavefunctions. Relativistic effects are fully taken into account by solvingthe Dirac equation instead of non-relativistic Schrödinger equation. This approach has already beensuccessfully applied for reproducing TM L2,3-edge XAS [1]. The RIXS spectra can also be calculatedby following the Kramers-Heisenberg formula [2]. The linear dichroism as well as the magnetic circulardichroism of RIXS can also be calculated.

In this presentation, some benchmarking results of L2,3-edges and K-pre-edge RIXS will be shown.The power of the ab-initio CI method for quantitatively reproducing experimental RIXS spectra isdemonstrated.

References[1] H. Ikeno, T. Mizoguchi, and I. Tanaka, Phys. Rev. B83,155107 (2011).

[2] H. A. Kramers and W. Heisenberg, Z. Phys.24,681 (1924)

∗Corresponding author: h-ikeno@21c.osakafu-u.ac.jp

Theory Q2

CTHFAM: A method for calculating photon spectroscopies using chargetransfer hybridization full atomic multiplet model

Chunjing Jia∗1, Brian Moritz1, Yao Wang1,2, Cheng-Chien Chen3, andThomas Devereaux1

1Stanford Institute for Materials and Energy Sciences, SLAC National Laboratory andStanford University, Menlo Park, CA 94025, USA

2Department of Applied Physics, Stanford University, California 94305, USA3Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, USA

A theoretical understanding of resonant inelastic x-ray scattering (RIXS) measurements ontransition-metal oxides and other correlated materials remains an important yet challenging topic. Herewe present a code CTHFAM, which calculates RIXS and other photon spectroscopies such as x-ray ab-sorption and non-resonant inelastic x-ray scattering, based on ab initio cluster calculations downfoldedin a basis of localized Wannier orbitals. This method renders a minimal description of transition metal3d orbitals and their ligand oxygens, which contribute to the multiplet and charge-transfer effects respec-tively. With Wannier downfolding, we are able to obtain the full many-body wavefunction and computethe corresponding momentum-resolved photon spectroscopies on finite-size clusters. A comparison be-tween theory and NiO RIXS experiment will be discussed.

Figure 1: Left up panel: The bandstructure of NiO

calculated with Wien2k (black data points) and three

band Wannier90 down-folding (green line). Right

down panel: the 3 Oxygen p Wannier orbitals.

∗Corresponding author: chunjing@stanford.edu

112

XFEL X1

Novel opportunities for sub-meV inelastic x-ray scattering athigh-repetition rate self-seeded x-ray free-electron lasers

Oleg Chubar1, Gianluca Geloni3, Vitali Kocharyan3, Anders Madsen2,Evgeni Saldin3, Svitozar Serkez3, Yuri Shvyd’ko∗4, and John Sutter5

1Brookhaven National Laboratory, USA2European XFEL GmbH, Hamburg, Germany

3Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany4Argonne National Laboratory, USA

5Diamond Light Source Ltd, Didcot, UK

Inelastic X-ray scattering (IXS) is an important tool for studies of equilibrium dynamics in condensedmatter. A new spectrometer was recently demonstrated for ultra-high-resolution IXS (UHRIX) with 0.6-meV and 0.25-nm-1 spectral and momentum transfer resolutions, respectively [1]. However, furtherimprovements down to 0.1-meV and 0.02-nm-2 are required to close the gap in energy-momentum spacebetween high and low frequency probes. We show that this goal can be achieved by further improvementsin X-ray optics and by increasing the spectral flux of the incident X-ray pulses. The proposed setupperforms best at energies from 5 to 10 keV, where a combination of self-seeding and undulator tapering atthe SASE-2 beamline of the European XFEL promises up to a hundred-fold increase in average spectralflux compared to nominal SASE pulses at saturation, or three orders of magnitude more than possiblewith storage-ring based radiation sources. Wave-optics propagation show that about 7x1012 ph/s in a90-µeV bandwidth can be achieved on the sample. This will provide unique new possibilities for IXS.Extended information about our work can be found in [2].

Figure 1: Main optical components of the pro-

posed UHRIX instrument at the SASE2-undulator

beamline of the European XFEL shown schemati-

cally together with the output undulator. Optical

components are presented as pictographs at certain

distances from the source.

References[1] Yu. Shvyd’ko, S. Stoupin, D. Shu, S.P. Collins, K. Mundboth, J. Sutter and M. Tolkiehn, "High-

contrast sub-millivolt inelastic X-ray scattering for nano- and mesoscale science" Nature Communi-cations, 5:4219 (2014).

[2] O. Chubar, G. Geloni, V. Kocharyan, A. Madsen, E. Saldin, S. Serkez, Yu. Shvyd’ko, and J. Sutter.arXiv:1508.02632, 8 Aug 2015

∗Corresponding author: shvydko@aps.anl.gov

113

XFEL X1

Novel opportunities for sub-meV inelastic x-ray scattering athigh-repetition rate self-seeded x-ray free-electron lasers

Oleg Chubar1, Gianluca Geloni3, Vitali Kocharyan3, Anders Madsen2,Evgeni Saldin3, Svitozar Serkez3, Yuri Shvyd’ko∗4, and John Sutter5

1Brookhaven National Laboratory, USA2European XFEL GmbH, Hamburg, Germany

3Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany4Argonne National Laboratory, USA

5Diamond Light Source Ltd, Didcot, UK

Inelastic X-ray scattering (IXS) is an important tool for studies of equilibrium dynamics in condensedmatter. A new spectrometer was recently demonstrated for ultra-high-resolution IXS (UHRIX) with 0.6-meV and 0.25-nm-1 spectral and momentum transfer resolutions, respectively [1]. However, furtherimprovements down to 0.1-meV and 0.02-nm-2 are required to close the gap in energy-momentum spacebetween high and low frequency probes. We show that this goal can be achieved by further improvementsin X-ray optics and by increasing the spectral flux of the incident X-ray pulses. The proposed setupperforms best at energies from 5 to 10 keV, where a combination of self-seeding and undulator tapering atthe SASE-2 beamline of the European XFEL promises up to a hundred-fold increase in average spectralflux compared to nominal SASE pulses at saturation, or three orders of magnitude more than possiblewith storage-ring based radiation sources. Wave-optics propagation show that about 7x1012 ph/s in a90-µeV bandwidth can be achieved on the sample. This will provide unique new possibilities for IXS.Extended information about our work can be found in [2].

Figure 1: Main optical components of the pro-

posed UHRIX instrument at the SASE2-undulator

beamline of the European XFEL shown schemati-

cally together with the output undulator. Optical

components are presented as pictographs at certain

distances from the source.

References[1] Yu. Shvyd’ko, S. Stoupin, D. Shu, S.P. Collins, K. Mundboth, J. Sutter and M. Tolkiehn, "High-

contrast sub-millivolt inelastic X-ray scattering for nano- and mesoscale science" Nature Communi-cations, 5:4219 (2014).

[2] O. Chubar, G. Geloni, V. Kocharyan, A. Madsen, E. Saldin, S. Serkez, Yu. Shvyd’ko, and J. Sutter.arXiv:1508.02632, 8 Aug 2015

∗Corresponding author: shvydko@aps.anl.gov

Others O1

New Analyser Crystal Laboratory at the ESRF

Roberto Verbeni∗1, Christophe Lapras1, Cedric Cohen1, Menhard Kocsis1, and RaymondBarrett1

1EUROPEAN SYNCHROTRON RADIATION FACILITY

The last few years have witnessed the birth of a new generation of IXS beamlines with multi-analyserspectrometers and a consequent increase in demand for spherical (cylindrical) analyser crystals. Anexample is the new ESRF ID20 beamline with a spectrometer with 72 analyzers installed. In order tosatisfy growing internal requirements the ESRF has recently invested in a new laboratory completelydedicated to the development and manufacture of crystal analysers.

This laboratory has been operational since February 2015 and has a total surface area of roughly 120m2, consisting of a large “clean room” (∼ 55 m2), a “grey room” for testing experiments and qualitycontrol (∼ 45 m2) and a small chemistry laboratory for polishing and etching processes (∼ 20 m2).

The infrastructure houses the means necessary to produce bent, bent-diced and diced spherical anal-ysers (mainly Si and Ge) with radius of curvature between 0.5 m and 10 m.

The main machines installed in the lab are: 1) a semi-automatic anodic bonding machine for bentanalyser production. This machine was developed inside the ESRF in the space of two years and atthe moment is operating for analysers with a curvature radius of 1 m and 2 m; 2) a grinding machinefor wafer thickness reduction (down to 100 µm); 3) a dicing machine for the production of bent-dicedand diced analysers; 4) two instruments for the fabrication of diced analysers consisting of 3-axis robotscoupled with automatic glue dispensers.

In the first six months of operation more than 40 spherical analysers have been produced and novelprocessing techniques explored. The facility benefits from its proximity to the ESRF beamlines, allowinga rapid assessment of the analyser quality which can be fed back into the production process. The newpossibilities offered by this laboratory and the main lines of the R & D that are planned for the comingyears will be presented here.

∗Corresponding author: verbeni@esrf.fr

114

Others O2

An Analyzer System for Low Energy-Resolution FluorescenceMeasurements

Wolfgang Caliebe∗1

1Deutsches Elektronen Synchrotron

EXAFS-measurements of highly diluted sample systems still remain a challenge. Over the lastdecades, the incident flux on the sample has increased by several orders of magnitude, however, thedetection systems is still a limiting factor. The major task is the detection of a small fluorescence peakclose to the elastic scattering peak.

Two different approaches have been taken: The first one utilizes a solid-state detector and improvesthe detection scheme and number of individual detector pixels, while the other makes use of crystal opticsin order to separate the fluorescence line from all other scattering events. Backscattering spectrometersbased on spherically or cylindrically bent crystal analyzers have produced some quite impressive results,however, in most cases, the intrinsic energy resolution (∆E/E<10-4) of the analyzer was too low, whichreduced the bandwidth, increased the counting time, and thus the radiation dose on the sample.

I will discuss several options for a medium energy-resolution analyzer (∼5eV) and the requirementsfor the crystal.

∗Corresponding author: wolfgang.caliebe@desy.de

115

Others O2

An Analyzer System for Low Energy-Resolution FluorescenceMeasurements

Wolfgang Caliebe∗1

1Deutsches Elektronen Synchrotron

EXAFS-measurements of highly diluted sample systems still remain a challenge. Over the lastdecades, the incident flux on the sample has increased by several orders of magnitude, however, thedetection systems is still a limiting factor. The major task is the detection of a small fluorescence peakclose to the elastic scattering peak.

Two different approaches have been taken: The first one utilizes a solid-state detector and improvesthe detection scheme and number of individual detector pixels, while the other makes use of crystal opticsin order to separate the fluorescence line from all other scattering events. Backscattering spectrometersbased on spherically or cylindrically bent crystal analyzers have produced some quite impressive results,however, in most cases, the intrinsic energy resolution (∆E/E<10-4) of the analyzer was too low, whichreduced the bandwidth, increased the counting time, and thus the radiation dose on the sample.

I will discuss several options for a medium energy-resolution analyzer (∼5eV) and the requirementsfor the crystal.

∗Corresponding author: wolfgang.caliebe@desy.de

Others O3

The Newly-developed High-Performance Soft X-ray Emission End Stationat Sub-micro Soft X-ray Spectroscopy Beam Line in Taiwan Photon

Source

Y. F. Wang∗1, Y. C. Shao1, S. H. Hsieh1, C. H. Chung1, C. L. Dong1, H. T. Wang2, Y. Y. Chin3,C. Y. Hua3, H. M. Tsai3, C. L. Chen3, J. W. Chiou4, Y. D. Chung5, J. Guo5, Y. M. Chang6,

H. J. Lin3, and W. F. Pong1

1Department of Physics, Tamkang University, Tamsui 251, Taiwan2Department of Physics, National Tsinghua University, Hsinchu 300, Taiwan

3National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan4Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan

5Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, Califonia 94720,USA

6Center for Condensed Matter Science, National Taiwan University, Taipei 10617, Taiwan

The newly-developed high-performance soft x-ray emission (SXE) end station which includes Reso-nance Inelastic X-ray Scattering (RIXS), X-ray Excited Optical Luminescence (XEOL) and X-ray Mag-netic Circular Dichroism (XMCD) spectroscopic techniques is aimed to solve the critical issues in materi-als science and technology. This end station will provide the powerful testing platform for energy-relatedmaterial researches and assist the development of innovated-materials for future applications. The beamline uses undulator EPU46 as the source and Kirkpatrick-Baez (K-B) mirror pairs to focus x-ray spotsizes down to few micrometers in the center of end station for high photon density demanded soft x-rayemission experiments. Gas/liquid cells for RIXS/XEOL experiments and spatial/time-resolved equip-ments for XEOL experiments are available in SXE end station which will be established at a side-branchof submicron soft x-ray spectroscopy beam line in Taiwan Photon Source (TPS).

∗Corresponding author: yfw0516@gmail.com

116

117

List of Participants General Information

Sponsors

118

List o

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Give

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124

125

126

NSRRC Shuttle Bus 清大 -- 同步 -- 國衛院區間車時間表

Schedule of the shuttle bus among NTHU, NHRI and NSRRC (The schedule is valid between 2015.1.1 – 2015.12.31)

清大 校門口 NTHU Gate

小吃部Cafeteria 人社院

Humanities Science 台積館 TSMC Bldg

同步輻射 NSRRC

國衛院 NHRI

(新安站) Hsin-Ann Bus Stop

(科技生活館) Science Park

Life Hub

國衛院 NHRI

(科技生活館) Science Park

Life Hub

同步輻射 NSRRC

清大 校門口 NTHU Gate

08:05 08:15 08:25 08:25 08:30 回 09:10 09:20 09:25 09:25 09:30 程 10:10 10:20 10:25 10:25 10:30 校 11:10 11:20 11:25 11:25 11:30 區 12:10 12:20 12:25 12:25 12:30 內 13:10 13:20 13:25 13:25 13:30 不 14:10 14:20 14:25 14:25 14:30 停 15:10 15:20 15:25 15:25 15:30 靠 16;10 16:20 16:25 16:25 16:30 上 17:10 17:20 17:25 17:25 17:30 車 18:05 18:15 18:25 18:25 18:30 服

務

NSRRC shuttle bus runs hourly from 08:00 to 18:30, Monday to Friday, except holidays.

* The bus stop is on the right-hand side right after the parking lot entrance.

* It is about 3 km from NTHU to NSRRC. Bus stop

NSRRC (Gate 7)

127

NSRRC Shuttle Bus 清大 -- 同步 -- 國衛院區間車時間表

Schedule of the shuttle bus among NTHU, NHRI and NSRRC (The schedule is valid between 2015.1.1 – 2015.12.31)

清大 校門口 NTHU Gate

小吃部Cafeteria 人社院

Humanities Science 台積館 TSMC Bldg

同步輻射 NSRRC

國衛院 NHRI

(新安站) Hsin-Ann Bus Stop

(科技生活館) Science Park

Life Hub

國衛院 NHRI

(科技生活館) Science Park

Life Hub

同步輻射 NSRRC

清大 校門口 NTHU Gate

08:05 08:15 08:25 08:25 08:30 回 09:10 09:20 09:25 09:25 09:30 程 10:10 10:20 10:25 10:25 10:30 校 11:10 11:20 11:25 11:25 11:30 區 12:10 12:20 12:25 12:25 12:30 內 13:10 13:20 13:25 13:25 13:30 不 14:10 14:20 14:25 14:25 14:30 停 15:10 15:20 15:25 15:25 15:30 靠 16;10 16:20 16:25 16:25 16:30 上 17:10 17:20 17:25 17:25 17:30 車 18:05 18:15 18:25 18:25 18:30 服

務

NSRRC shuttle bus runs hourly from 08:00 to 18:30, Monday to Friday, except holidays.

* The bus stop is on the right-hand side right after the parking lot entrance.

* It is about 3 km from NTHU to NSRRC. Bus stop

NSRRC (Gate 7)

Transportation Taxi A taxi can be ordered at the guesthouse reception desk or the main gate. If you take a taxi to the NSRRC, you could show the driver the following instruction: 新竹市科學園區新安路 101號(交通大學後門對面的國家同步輻射研究中心)

November 22nd (Sunday) Lakeshore Hotel will provide free shuttle buses back and forth. Please let them know that you need shuttle bus service when you check in, and they will tell you when the bus departs. If you stay in Berkeley Business Hotel, you will be picked up at 08:00 and dropped off after the reception. November 23rd ~ 25th – Morning Those who stay in Lakeshore Hotel could book the shuttle bus service when checking in. The Hotel offers free shuttle buses to the NSRRC in the morning and back to the hotel in the evening. If you stay in Berkeley Business Hotel, please take the NSRRC shuttle bus leaving NTHU at 08:05. November 23rd & 25th – Evening Lakeshore Hotel will send a car to take their guests back to the hotel at 18:00 from Gate 5. Those who stay in Berkeley Business Hotel, please take the NSRRC shuttle bus leaving for NTHU at 18:30. November 24th – Banquet Buses will be arranged for all participants who go to the banquet from the NSRRC. Buses will be leaving at 18:00 from Gate 7. After the banquet, there will be buses going to Berkeley Business Hotel, Lakeshore Hotel and the NSRRC.

Banquet Venue: Ambassador Hotel (10th floor, Ballroom B) Address: No.188, Sec. 2, Zhonghua Rd., Hsinchu City, Taiwan Phone: +886-3-5151111 國賓飯店:中華路二段 188號

November 25th – Bus to TPE & TSA Airport Buses will leave for TPE & TSA Airport at 18:15 from Gate 7. Priority will be given to those who reserved their seats before November 23rd. Please stop by the conference reception desk to reserve the seat. November 26th – Excursion Those who chose to join the excursion when registering online should receive an excursion schedule with the badge. Buses will depart from Gate 7 at 07:30. After the lunch, one bus will stop at TPE airport. Participants will also be dropped off at Berkeley Business Hotel, Lakeshore Hotel and the NSRRC.

128

Meals The conference will cover the following meals: - Lunches from November 22nd to 25th, and the 26th if going on the excursion - Reception and banquet dinners on the 22nd and the 24th. If you stay in the NSRRC Guesthouse, please see the site map for places where you can have meals. Internet Access Network: IXS-2015 No password is needed. Conference Room & Speakers’ Lounge Conference room is located in D254, on the second floor of the Activity Center. Speakers’ lounge is located in D251, on the second floor of the Activity Center. Poster Session The Poster Sessions are scheduled on Sunday (12:35-14:30) and Monday (12:25-14:30). Poster room is located in D101. Posters should be mounted before 11:00 on Sunday. You should staff your poster during the Poster Sessions. Posters must be removed by 16:30 on Wednesday. The NSRRC are not responsible for removing posters. The poster mounting area will be 200cm (H) × 100cm (W) and will have your Poster Number on it. Tapes will be available for your use. Website http://www.nsrrc.org.tw/IXS-2015 Contact National Synchrotron Radiation Research Center (NSRRC) Address: 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu, Taiwan 30076 Website: http://www.nsrrc.org.tw Phone: +886-3-5780281 Email: ixs2015@nsrrc.org.tw Conference secretariat: Stella Su (ext. 7260) Conference reception desk: ext. 4100

129

Meals The conference will cover the following meals: - Lunches from November 22nd to 25th, and the 26th if going on the excursion - Reception and banquet dinners on the 22nd and the 24th. If you stay in the NSRRC Guesthouse, please see the site map for places where you can have meals. Internet Access Network: IXS-2015 No password is needed. Conference Room & Speakers’ Lounge Conference room is located in D254, on the second floor of the Activity Center. Speakers’ lounge is located in D251, on the second floor of the Activity Center. Poster Session The Poster Sessions are scheduled on Sunday (12:35-14:30) and Monday (12:25-14:30). Poster room is located in D101. Posters should be mounted before 11:00 on Sunday. You should staff your poster during the Poster Sessions. Posters must be removed by 16:30 on Wednesday. The NSRRC are not responsible for removing posters. The poster mounting area will be 200cm (H) × 100cm (W) and will have your Poster Number on it. Tapes will be available for your use. Website http://www.nsrrc.org.tw/IXS-2015 Contact National Synchrotron Radiation Research Center (NSRRC) Address: 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu, Taiwan 30076 Website: http://www.nsrrc.org.tw Phone: +886-3-5780281 Email: ixs2015@nsrrc.org.tw Conference secretariat: Stella Su (ext. 7260) Conference reception desk: ext. 4100

Commercial Sponsors JTEC Corporation KOHZU Precision Co., Ltd. XRS TECH LLC HAKUTO Taiwan Ltd. Tsuji Electronics Co., Ltd. DECTRIS Ltd. Sharan Instruments Corporation MELEC Incorporated. Hitachi Zosen Corporation Clear-Pulse Co., Ltd.

Pioneer of ultra-precision polishing.Si,Ge,GaAs,GaP,GaSb,InP,InSb,InAsBSO,BGO,PbTe,PbSuTe,PbS,PbSeZnTe,CdTe,CdZnTe,HgCdTe,ZnSeMgO,YIG,YAG,KDP,ADPAs2S3,GGG,LiTaO3,LiNbO3SrTiO3,SiC,ZrO2,BaTiO3Ni,Co,Fe,Mo,W,CuBeryl, sapphire quartzCrystal , beryllia, Macorphoto Serum, Spinel , etc.

Semiconductor

Magnetic material

Dielectric

High hardness material

Optical crystal

Single crystal

Polycrystal

Sintered material

Melt

Metal

Mineral

No disturbance polishing

Optically polished

Cross section polishing

Multifaceted polishing

Thin film processing

Sphere processing

R processing

Non-disturbance polising

（Mujohran polishing）

Spot facing

Drill ing

Vapor deposition

Sandblasting

Wrapping

Dicing

Slicing◆　We process crystals made from any combination of materials l isted in the periodic table.

◆　We are proud of our processing accuracy, which is a top-ranking form of semiconductor

　　technology.

◆　We can process materials to the degree of accuracy that you require.

◆　We can process from the stage of trial manufacturing to mass production requiring super-

　　precision machining operations.

X-rays and a neutron optics element

SHARAN INSTRUMENTS CORPORATION

SHARAN

We have been active in offering Ultra-precision

forming and polishing technology for crystals since

the advent of semiconductor crystals.

As a result, today, we are confident that our

company has accumulated technical know-how

concerning processing technology for all kinds of

crystals, ceramics, metals, compound materials, etc.

For example, 無擾乱研磨

　(non-disturbance polishing) is a processing

technique of mirror polishing surfaces without

disordering the configuration of crystals, which are

conceptually different from traditional techniques

of optical or metallurgical abrasion.

In addition, our crystal monochromator for

synchrotron radiation in particular has an

overwhelming share of the market due to our

technique of processing fragile crystal into various

forms precisely.

Mujohran polishing

超精密研磨のパイオニア

E-Mail : rao@sharan.co.jphttp://www.sharan.co.jp

13 fukuzawakubo, same-machi,hatinohe-shi, Aomori 031-0841 JAPAN

Phone : 0178-34-5011Fax : 0178-31-2711

SPring-8(JAPAN)

Si(333) Symmetric Channel-cut

C

M

Y

CM

MY

CY

CMY

K

Pioneer of ultra-precision polishing.Si,Ge,GaAs,GaP,GaSb,InP,InSb,InAsBSO,BGO,PbTe,PbSuTe,PbS,PbSeZnTe,CdTe,CdZnTe,HgCdTe,ZnSeMgO,YIG,YAG,KDP,ADPAs2S3,GGG,LiTaO3,LiNbO3SrTiO3,SiC,ZrO2,BaTiO3Ni,Co,Fe,Mo,W,CuBeryl, sapphire quartzCrystal , beryllia, Macorphoto Serum, Spinel , etc.

Semiconductor

Magnetic material

Dielectric

High hardness material

Optical crystal

Single crystal

Polycrystal

Sintered material

Melt

Metal

Mineral

No disturbance polishing

Optically polished

Cross section polishing

Multifaceted polishing

Thin film processing

Sphere processing

R processing

Non-disturbance polising

（Mujohran polishing）

Spot facing

Drill ing

Vapor deposition

Sandblasting

Wrapping

Dicing

Slicing◆　We process crystals made from any combination of materials l isted in the periodic table.

◆　We are proud of our processing accuracy, which is a top-ranking form of semiconductor

　　technology.

◆　We can process materials to the degree of accuracy that you require.

◆　We can process from the stage of trial manufacturing to mass production requiring super-

　　precision machining operations.

X-rays and a neutron optics element

SHARAN INSTRUMENTS CORPORATION

SHARAN

We have been active in offering Ultra-precision

forming and polishing technology for crystals since

the advent of semiconductor crystals.

As a result, today, we are confident that our

company has accumulated technical know-how

concerning processing technology for all kinds of

crystals, ceramics, metals, compound materials, etc.

For example, 無擾乱研磨

　(non-disturbance polishing) is a processing

technique of mirror polishing surfaces without

disordering the configuration of crystals, which are

conceptually different from traditional techniques

of optical or metallurgical abrasion.

In addition, our crystal monochromator for

synchrotron radiation in particular has an

overwhelming share of the market due to our

technique of processing fragile crystal into various

forms precisely.

Mujohran polishing

超精密研磨のパイオニア

E-Mail : rao@sharan.co.jphttp://www.sharan.co.jp

13 fukuzawakubo, same-machi,hatinohe-shi, Aomori 031-0841 JAPAN

Phone : 0178-34-5011Fax : 0178-31-2711

SPring-8(JAPAN)

Si(333) Symmetric Channel-cut

C

M

Y

CM

MY

CY

CMY

K

Ultimate performance for the most demanding synchrotron applications

- Kilohertz frame rates with duty cycle >99%- Continuous readout with 4 µs dead time- 75 µm pixel size for excellent spatial resolution

synchrotron

sales@dectris.com | www.dectris.com

detecting the future

Ultimate performance for the most demanding synchrotron applications

- Kilohertz frame rates with duty cycle >99%- Continuous readout with 4 µs dead time- 75 µm pixel size for excellent spatial resolution

synchrotron

sales@dectris.com | www.dectris.com

detecting the future

Ultimate performance for the most demanding synchrotron applications

- Kilohertz frame rates with duty cycle >99%- Continuous readout with 4 µs dead time- 75 µm pixel size for excellent spatial resolution

synchrotron

sales@dectris.com | www.dectris.com

detecting the future

Figure Ellipse, Parabola,

Hyperbola, Cylinder,

Sphere, Flat, etc.

Mirror Length

Material Silicon, SiO2, ULE, etc.

Coating Pt, Rh, Au, Ni, C, etc.

JTEC provides you the Most Brilliant Future

Head Office/ Research Center

E-mail: info@j-tec.co.jp URL: http://www.j-tec.co.jp 2-4-35 SAITO-YAMABUKI, IBARAKI-CITY OSAKA 567-0086 JAPAN PHONE: +81-72-643−2292 FAX: +81-72-643−2391

NC process by EEM and MSI/RADSI enables to reach the accuracy of . ※ EEM(Elastic Emission Machining): Hyper precision process technology which generates chemical reaction between solid surfaces.

※ MSI(Microstitching Interferometry)/RADSI(Relative Angle Determinable Stitching Interferometry):Epoch-making Nano measurement technology which applies interferometers.

EEM achieved the smoothest surface

Shaping Mirrors with Unprecedented Accuracy

Smoothing Surface to Atomic Level

Ultra Precision X-ray Focusing Mirrors and Adjustment

JTEC CORPOJTEC CORPOJTEC CORPOJTEC CORPORATIONRATIONRATIONRATION

Focusing manipulator for 400mmL KB-mirrors

RMS : 0.055nm Ra :0.043 nm (140x110µµµµm: Silicon)

By courtesy of SPring-8

0

10

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0 20 40 60 80 100 120 140 160 180 200

Position (mm)

Heig

ht (μ

m)

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-6

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Shape error (nm

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Shape

Shape error

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Shape error

Mirror shape of HFM

Mirror shape of VFM

Slope error: 0.08 µrad RMS

Slope error: 0.12 µrad RMS

H.Ohashi, H.Yamazaki, H.Yumoto, T.Koyama et al., SRI2012

Focus Results

Coverage of JTEC Mirrors