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

TL;DR

This study uses density functional theory to analyze the electronic structure and RIXS spectra of Ba3InIr2O9, revealing detailed insights into its electronic transitions and charge transfer processes, aligning well with experimental observations.

Contribution

First comprehensive DFT-based analysis of RIXS spectra in Ba3InIr2O9, including both Ir L3 and oxygen K edges, with detailed interpretation of spectral features.

Findings

RIXS spectra show sharp features below 2 eV from Ir tg levels

Transitions from 2 to 5 eV are due to tg -> eg excitations

Charge transfer transitions occur between 5 and 12 eV

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.