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

Article

关键词: ELECTRONIC-STRUCTURE;    GROUND-STATE;    TRANSITION;    PHOTOEMISSION;    ABSORPTION;    DEPENDENCE;    SPECTRA;    NIO;   

DOI  :  10.1103/PhysRevB.101.115130

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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