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

Abstract

We present a computational study of $L$-edge resonant inelastic x-ray scattering (RIXS) in correlated 3$d$ transition-metal oxides using an $ab$ $initio$ method based on local density approximation + dynamical mean-field theory (DMFT). The present method, building on Anderson impurity model with an optimized continuum bath within DMFT, is an extension of the cluster model to include unbound electron-hole pair excitations as well as material-specific charge-transfer excitations with less empirical parameters. We find a good agreement with available experimental data. The relationship between correlated bands and fluorescence-like feature in the RIXS spectra is discussed.

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• Hidden covalent insulator and spin excitations in SrRu${}_2$O${}_6$
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• Computing local multipoint correlators using the numerical renormalization group
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• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
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• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates