2025/02/25 by D. A. Kukusta, Kukusta, D. A., L. V. Bekenov +3
Mathematics · Physics and Astronomy · #Advanced Algebra and Geometry #Advanced Condensed Matter Physics #Algebraic structures and combinatorial models #FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2502.18299
openalex publication_date 2025/02/25 · openalex created_date 2025/10/15 · openalex updated_date 2026/07/28
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.