Electronic structure and X-ray magnetic circular dichroism in the MAX phases T\(_2\)AlC (T=Ti and Cr) from first principles

We study the electronic and magnetic properties of T\(_2\)AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+\(U\)) in the framework of the fully relativistic spin-polarized Dirac line...

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Bibliographic Details
Published in:arXiv.org 2023-05
Main Authors: Bekenov, L V, Moklyak, S V, Zhuravlev, B F, Kucherenko, Yu N, Antonov, V N
Format: Article
Language:English
Subjects:
Absorption spectra
Density functional theory
Dichroism
Electronic structure
First principles
Magnetic dipoles
Magnetic properties
Quadrupoles
X ray absorption
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Summary:We study the electronic and magnetic properties of T\(_2\)AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+\(U\)) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. The X-ray absorption spectra and X-ray magnetic circular dichroism (XMCD) at the Cr \(L_{2,3}\) and Cr, Ti, and C \(K\) edges were investigated theoretically. The calculated results are in good agreement with experimental data. The effect of the electric quadrupole \(E_2\) and magnetic dipole \(M_1\) transitions at the Cr \(K\) edge has been investigated.
ISSN:2331-8422
DOI:10.48550/arxiv.2305.15977