Abstract
We present a computational study of resonant inelastic x-ray scattering (RIXS) at the edges of selected 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.
- Received 30 November 2019
- Accepted 21 February 2020
DOI:https://doi.org/10.1103/PhysRevB.101.115130
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