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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

Abstract

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 Li2CuO2, 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:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1392235
Report Number(s):
BNL-114249-2017-JA
Journal ID: ISSN 0953-8984
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: 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
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

Citation Formats

Bogdanov, Nikolay A., Bisogni, Valentina, Kraus, Roberto, Monney, Claude, Zhou, Kejin, Schmitt, Thorsten, Geck, Jochen, Mitrushchenkov, Alexander O., Stoll, Hermann, van den Brink, Jeroen, and Hozoi, Liviu. Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods. United States: N. p., 2016. Web. doi:10.1088/1361-648X/29/3/035502.
Bogdanov, Nikolay A., Bisogni, Valentina, Kraus, Roberto, Monney, Claude, Zhou, Kejin, Schmitt, Thorsten, Geck, Jochen, Mitrushchenkov, Alexander O., Stoll, Hermann, van den Brink, Jeroen, & Hozoi, Liviu. Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods. United States. https://doi.org/10.1088/1361-648X/29/3/035502
Bogdanov, Nikolay A., Bisogni, Valentina, Kraus, Roberto, Monney, Claude, Zhou, Kejin, Schmitt, Thorsten, Geck, Jochen, Mitrushchenkov, Alexander O., Stoll, Hermann, van den Brink, Jeroen, and Hozoi, Liviu. 2016. "Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods". United States. https://doi.org/10.1088/1361-648X/29/3/035502. https://www.osti.gov/servlets/purl/1392235.
@article{osti_1392235,
title = {Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods},
author = {Bogdanov, Nikolay A. and Bisogni, Valentina and Kraus, Roberto and Monney, Claude and Zhou, Kejin and Schmitt, Thorsten and Geck, Jochen and Mitrushchenkov, Alexander O. and Stoll, Hermann and van den Brink, Jeroen and Hozoi, Liviu},
abstractNote = {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 Li2CuO2, 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.},
doi = {10.1088/1361-648X/29/3/035502},
url = {https://www.osti.gov/biblio/1392235}, journal = {Journal of Physics. Condensed Matter},
issn = {0953-8984},
number = 3,
volume = 29,
place = {United States},
year = {Mon Nov 21 00:00:00 EST 2016},
month = {Mon Nov 21 00:00:00 EST 2016}
}

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Cited by: 6 works
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