2025/04/18 by Bekenov, L. V., Mazur, D. V., Zhuravlev, B. F. +3
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.2504.13660
We have studied the electronic and magnetic properties of the A- and B-site-ordered perovskite CaCu3Re2Fe2O12 within the density-functional theory using the generalized gradient approximation (GGA) with the consideration of strong Coulomb correlations (GGA+U ) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band structure method. We have calculated the x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) spectra at the Cu, Fe, Re L2,3 and O K edges. The calculated results are in good agreement with experiment. We show that the GGA+U method produces better agreement with the experimental spectra if Hubbard U is applied to Cu and Fe sites.