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- Title
Electronic Structure and X-Ray Magnetic Circular Dichroism in A-Site Ordered Perovskite CaCo<sub>3</sub>V<sub>4</sub>O<sub>12</sub>.
- Authors
Mazur, D. V.; Bekenov, L. V.; Zhuravlov, B. Kh.; Mokliak, S. V.; Kucherenko, Yu. M.; Antonov, V. M.
- Abstract
We are studied the electronic and magnetic properties of the A-site ordered perovskite CaCo3V4O12 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 spinpolarized 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 E2 transitions and magnetic dipole M1 transitions are analysed. The calculated results are in good agreement with experimental data.
- Subjects
MAGNETIC circular dichroism; MAGNETIC structure; X-ray absorption spectra; PEROVSKITE; MAGNETIC transitions; MAGNETIC entropy; ELECTRONIC structure
- Publication
Metallophysics & Advanced Technologies / Metallofizika i Novejsie Tehnologii, 2023, Vol 45, Issue 9, p1067
- ISSN
1024-1809
- Publication type
Article
- DOI
10.15407/mfint.45.09.1067