Density functional theory of resonant inelastic x-ray scattering in the quasi-one-dimensional dimer iridate Ba₅AlIr₂O₁₁

2025/04/18 by Kukusta, D. A., Bekenov, L. V., Antonov, V. N.
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)

paper · doi:10.48550/arxiv.2504.13687

Abstract

We have investigated the electronic structure of Ba₅AlIr₂O₁₁ 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, L₃ , M₃, M₅ and O K edges. The calculated results are in good agreement with experimental data. The RIXS spectrum of Ba₅AlIr₂O₁₁ at the Ir L₃ 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 → e_g and O_2p → 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 L₃ edge

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