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Title: Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here, we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d 9 cuprate Li 2CuO 2, for which we also determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex d n electronic structures of group VI B to VIII B correlated oxide compounds.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [8] ;  [9] ;  [10] ;  [10]
  1. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany); Max Planck Inst. for Solid State Research, Stuttgart (Germany)
  2. Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
  3. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany). Inst. for Solid State Research
  4. Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Univ. of Zurich (Switzerland). Dept. of Physics
  5. Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source; Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
  6. Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source
  7. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany). Inst. for Solid State Research; Paris Lodron Univ., Salzburg (Austria). Chemistry and Physics of Materials
  8. Univ. of Paris, Marne la Vallee (France). Lab of Modeling and Multiscale Simulation
  9. Univ. of Stuttgart (Germany). Inst. for Theoretical Chemistry
  10. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany)
Publication Date:
Report Number(s):
BNL-114249-2017-JA
Journal ID: ISSN 0953-8984
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 3; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; resonant inelastic x-ray scattering (RIXS); transition-metal oxides; ab initio computational methods; core-hole potential
OSTI Identifier:
1392235