Ab initio calculation of d-d excitations in quasi-one-dimensional Cu d9 correlated materials

TL;DR

This study uses wavefunction-based calculations to accurately determine d-d excitation energies in various quasi-one-dimensional copper oxides, aiding interpretation of experimental spectroscopic data.

Contribution

First ab initio calculations of d-d excitations across multiple quasi-one-dimensional cuprates, providing detailed data for experimental comparison.

Findings

Calculated excitation energies agree with optical and RIXS measurements.

Data covers a range of cuprates with different structural motifs.

Results facilitate interpretation of future spectroscopic experiments.

Abstract

With wavefunction-based electronic-structure calculations we determine the Cu d-d excitation energies in quasi-one-dimensional spin-chain and ladder copper oxides. A complete set of local excitations has been calculated for cuprates with corner-sharing (Sr2CuO3 and SrCuO2) and edge-sharing (LiVCuO4, CuGeO3, LiCu2O2 and Li2CuO2) CuO4 plaquettes, with corner-sharing CuF6 octahedra (KCuF3), for the ladder system CaCu2O3, and for multiferroic cupric oxide CuO. Our data compare well with available results of optical absorption measurements on KCuF3 and the excitation energies found by resonant inelastic x-ray scattering experiments for CuO. The ab initio results we report for the other materials should be helpful for the interpretation of future resonant inelastic x-ray scattering experiments on those highly anisotropic compounds.