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LDA plus DMFT approach to resonant inelastic x-ray scattering in correlated materials
- 1.0534804 - FZÚ 2021 RIV US eng J - Journal Article
Hariki, A. - Winder, M. - Uozumi, T. - Kuneš, Jan
LDA plus DMFT approach to resonant inelastic x-ray scattering in correlated materials.
Physical Review B. Roč. 101, č. 11 (2020), s. 1-9, č. článku 115130. ISSN 2469-9950. E-ISSN 2469-9969
EU Projects: European Commission(XE) 646807 - EXMAG
Institutional support: RVO:68378271
Keywords : resonant inelastic x-ray scattering
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.036, year: 2020
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.101.115130
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.
Permanent Link: http://hdl.handle.net/11104/0312969
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