X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study

Abstract

We present a computational study of resonant inelastic x-ray scattering (RIXS) and x-ray absorption in a representative rare-earth nickelate LuNiO${}_3$. We study the changes in the spectra across the metal-insulator/site-disproportionation transition. In particular, we address the question of site-selectivity of the two methods in the disproportionated insulating phase and the signature of metal-insulator transition in the fluorescence-like feature of the RIXS spectra. To this end we use the local density approximation + dynamical mean-field theory (LDA+DMFT) approach combined with configuration integration method to compute the core-level spectra.

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• Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides
• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• High-resolution valence band RIXS at the actinide M${}_{4,5}$-edges
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• Hidden covalent insulator and spin excitations in SrRu${}_2$O${}_6$
• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7