Issues »  Volume 45, Issue 9

Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo$_{3}$V$_{4}$O$_{12}$

D. V. Mazur$^{1}$, L. V. Bekenov$^{1}$, B. Kh. Zhuravlov$^{1}$, S. V. Mokliak$^{1}$, Yu. M. Kucherenko$^{1}$, V. M. Antonov$^{1,2}$

$^{1}$G. V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine
$^{2}$Max Planck Institute for Solid State Research, 1 Heisenbergstr Str, D-70569 Stuttgart, Germany

Received: 01.09.2023; final version - 22.09.2023. Download: PDF

We are studied the electronic and magnetic properties of the A-site ordered perovskite CaCo$_{3}$V$_{4}$O$_{12}$ 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 method of band-structure calculation. The x-ray absorption spectra and x-ray magnetic circular dichroism at the Ca, Co, and V $K$-edges are investigated theoretically. The effect of the electric quadrupole $E_{2}$ transitions and magnetic dipole $M_{1}$ transitions are analysed. The calculated results are in good agreement with experimental data.

Key words: electronic band structure, magnetic moment, GGA, x-ray absorption spectra, x-ray magnetic circular dichroism, double perovskites.

URL: https://mfint.imp.kiev.ua/en/abstract/v45/i09/1067.html

DOI: https://doi.org/10.15407/mfint.45.09.1067

PACS: 71.15.Mb, 71.20.Ps, 75.50.Ee, 78.20.Fm, 78.20.Ls, 78.70.Dm, 81.05.Zx

Citation: D. V. Mazur, L. V. Bekenov, B. Kh. Zhuravlov, S. V. Mokliak, Yu. M. Kucherenko, and V. M. Antonov, Electronic Structure and X-ray Magnetic Circular Dichroism in A-site ordered perovskite CaCo$_{3}$V$_{4}$O$_{12}$, Metallofiz. Noveishie Tekhnol., 45, No. 9: 1067—1082 (2023)

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