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arXiv · 2502.18299

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

D. A. Kukusta·L. V. Bekenov·V. N. Antonov
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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.

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D. A. Kukusta, L. V. Bekenov, V. N. Antonov. 2025-02-25. Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba3InIr2O9. https://arxiv.org/abs/2502.18299

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