Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba$_5$AlIr$_2$O$_{11}$
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arXiv
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| Formato: | Preprint |
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2025
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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 Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. We have investigated the x-ray absorption spectra, x-ray magnetic circular dichroism, and resonant inelastic x-ray scattering spectra (RIXS) at the Ir $K$, $L_3$ , $M_3$, $M_5$ and O K edges. The calculated results are in good agreement with experimental data. The RIXS spectrum of Ba$_5$AlIr$_2$O$_{11}$ at the Ir $L_3$ edge possesses sharp twelve features below 1.5 eV corresponding to transitions within the Ir t2g levels. The excitations located from 2 to 4 eV are due to $t_{2g} \to e_g$ and $O_{2p} \to t_{2g}$ transitions. The high energy peaks situated at 5-11 eV appear due to charge transfer transitions. The theory reproduces well the shape and polarization dependence of the oxygen O K RIXS spectrum. We have found that the dependence of the RIXS spectrum at the oxygen K edge on the incident photon energy and the momentum transfer vector Q is much stronger than the corresponding dependence at the Ir $L_3$ edge |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2504_13687 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba$_5$AlIr$_2$O$_{11}$ Kukusta, D. A. Bekenov, L. V. Antonov, V. N. Strongly Correlated Electrons We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. We have investigated the x-ray absorption spectra, x-ray magnetic circular dichroism, and resonant inelastic x-ray scattering spectra (RIXS) at the Ir $K$, $L_3$ , $M_3$, $M_5$ and O K edges. The calculated results are in good agreement with experimental data. The RIXS spectrum of Ba$_5$AlIr$_2$O$_{11}$ at the Ir $L_3$ edge possesses sharp twelve features below 1.5 eV corresponding to transitions within the Ir t2g levels. The excitations located from 2 to 4 eV are due to $t_{2g} \to e_g$ and $O_{2p} \to t_{2g}$ transitions. The high energy peaks situated at 5-11 eV appear due to charge transfer transitions. The theory reproduces well the shape and polarization dependence of the oxygen O K RIXS spectrum. We have found that the dependence of the RIXS spectrum at the oxygen K edge on the incident photon energy and the momentum transfer vector Q is much stronger than the corresponding dependence at the Ir $L_3$ edge |
| title | Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba$_5$AlIr$_2$O$_{11}$ |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2504.13687 |