Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba3InIr2O9
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| Format: | Preprint |
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2025
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| _version_ | 1866929731902898176 |
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| author | Kukusta, D. A. Bekenov, L. V. Antonov, V. N. |
| author_facet | Kukusta, D. A. Bekenov, L. V. Antonov, V. N. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2502_18299 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba3InIr2O9 Kukusta, D. A. Bekenov, L. V. Antonov, V. N. Strongly Correlated Electrons 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. |
| title | Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba3InIr2O9 |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2502.18299 |