Electronic structure and X-ray magnetic circular dichroism in the MAX phases T_2AlC (T = Ti and Cr) from first principles
| Autor: | L. V. Bekenov, S. V. Moklyak, B. F. Zhuravlev, Yu. N. Kucherenko, V. N. Antonov |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Condensed Matter Physics, Vol 26, Iss 2, p 23706 (2023) |
| Druh dokumentu: | article |
| ISSN: | 1607-324X 2224-9079 |
| DOI: | 10.5488/CMP.26.23706 |
| Popis: | We study the electronic and magnetic properties of T_2AlC (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. |
| Databáze: | Directory of Open Access Journals |
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