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LDA+DMFT approach to resonant inelastic x-ray scattering in correlated materials

Atsushi Hariki, Mathias Winder, Takayuki Uozumi, and Jan Kuneš
Phys. Rev. B 101, 115130 – Published 18 March 2020

Abstract

We present a computational study of resonant inelastic x-ray scattering (RIXS) at the L edges of selected 3d transition-metal oxides using a combination of the density-functional theory and the dynamical mean-field theory (DMFT). The present method, built around the Anderson impurity model with a DMFT-optimized continuum bath, can be viewed as an extension of the cluster model that allows us to include unbound electron-hole pair excitations and to substantially reduce the number of empirical parameters. We find a good agreement with available experimental data and discuss the relationship between the electronic structure and fluorescencelike features in the RIXS spectra.

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  • Received 30 November 2019
  • Accepted 21 February 2020

DOI:https://doi.org/10.1103/PhysRevB.101.115130

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Atsushi Hariki1,*, Mathias Winder1,*, Takayuki Uozumi2, and Jan Kuneš1,3

  • 1Institute of Solid State Physics, TU Wien, 1040 Vienna, Austria
  • 2Department of Physics and Electronics, Graduate School of Engineering, Osaka Prefecture University 1-1 Gakuen-cho, Nakaku, Sakai, Osaka 599-8531, Japan
  • 3Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czechia

  • *These authors contributed equally to this work.

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Vol. 101, Iss. 11 — 15 March 2020

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