Electronic structure and x-ray magnetic circular dichroism in the quadruple perovskite CaCu3Re2Fe2O12
Year: 2025
Type: preprint
Abstract: 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.
Source: arXiv (Cornell University)
Authors: Bekenov, L. V., Mazur, D. V., Zhuravlev, B. F., Moklyak, S. V., Kucherenko, Yu. N., Antonov, V. N.
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6979313158
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