Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba3InIr2O9

Abstract

We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. We have investigated resonant inelastic x-ray scattering (RIXS) spectra at the Ir L3 K edge. The calculated results are in good agreement with experimental data. The RIXS spectrum of Ba3InIr2O9 at the Ir L3 edge possesses several sharp features below 2 eV corresponding to transitions within the Ir tg levels. The excitation located from 2 to 5 eV is due to tg -> eg transitions. The third wide structure situated at 5-12 eV appears due to charge transfer transitions. We have also presented comprehensive theoretical calculations of the RIXS spectrum at the oxygen K edge.