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arXiv · 2305.15977

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

L. V. Bekenov·S. V. Moklyak·B. F. Zhuravlev·Yu. N. Kucherenko·V. N. Antonov
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Abstract

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.

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L. V. Bekenov, S. V. Moklyak, B. F. Zhuravlev, Yu. N. Kucherenko, V. N. Antonov. 2023-05-25. Electronic structure and X-ray magnetic circular dichroism in the MAX phases T$_2$AlC (T=Ti and Cr) from first principles. https://doi.org/10.5488/cmp.26.23706

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