Electronic structure and X-ray magnetic circular dichroism in ferroelectric CaMnTi2 O6

被引：0

作者：

Antonov, V.N. ^{[1
,2
]}

Kukusta, D.A. ^{[1
,3
]}

Moklyak, S.V. ^{[1
]}

Mazur, D.V. ^{[1
]}

Bekenov, L.V. ^{[1
]}

机构：

[1] G. V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine, 36 Academician Vernadsky Boulevard, Kyiv,UA-03142, Ukraine

[2] University of Bialystok, K. Ciolkowskiego 1M, Bialystok,PL-15-245, Poland

[3] Max-Planck-Institut für Festkörperforschung, Heisenberg Strasse 1, Stuttgart,D-70569, Germany

来源：

Physical Review B | 2020年 / 101卷 / 05期

关键词：

Density functional theory;

D O I：

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学科分类号：

摘要：

We study the electronic and magnetic properties of ferroelectric CaMnTi2O6 within 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. The X-ray absorption spectra (XAS) and X-ray magnetic circular dichroism (XMCD) at the Mn, Ti L2,3, and O K edges have been investigated theoretically. The calculated results are in good agreement with experimental data. The core-hole effect in the final state as well as the effect of the electric quadrupole E2 and magnetic dipole M1 transitions have been investigated. The core-hole effect has improved the agreement with the experimental XAS and XMCD spectra at the Ti and Mn L2,3 edges. © 2020 American Physical Society.

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