Cu $K$-edge Resonant Inelastic X-Ray Scattering in Edge-Sharing Cuprates

TL;DR

This paper presents detailed calculations of resonant inelastic x-ray scattering (RIXS) in edge-sharing copper oxides, providing insights into excitations relevant for hard x-ray experiments and matching recent experimental results.

Contribution

The study offers the first comprehensive theoretical analysis of RIXS in edge-sharing cuprates, including energies, orbital characters, and resonance profiles using exact diagonalizations.

Findings

Excellent agreement with experimental RIXS data on Li2CuO2 and CuGeO3.

Identification of excitation energies and orbital characters in 2-7 eV range.

Validation of theoretical models against recent experimental results.

Abstract

We present calculations for resonant inelastic x-ray scattering (RIXS) in edge-shared copper oxide systems, such as CuGeO$_{3}$ and Li$_{2}$CuO$_{2}$, appropriate for hard x-ray scattering where the photoexcited electron lies above oxygen 2p and copper 3d orbital energies. We perform exact diagonalizations of the multi-band Hubbard and determine the energies, orbital character and resonance profiles of excitations which can be probed via RIXS. We find excellent agreement with recent results on Li$_{2}$CuO$_{2}$ and CuGeO$_{3}$ in the 2-7 eV photon energy loss range.