DOI:10.5488/CMP.26.23706 arXiv:2305.15977
Title:
Electronic structure and X-ray magnetic circular dichroism in the MAX phases T2AlC (T = Ti and Cr) from first principles
Author(s):
L. V. Bekenov
(G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 36 Academician Vernadsky Boulevard, UA-03142 Kyiv, Ukraine),
|
|
S. V. Moklyak
(G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 36 Academician Vernadsky Boulevard, UA-03142 Kyiv, Ukraine),
|
|
B. F. Zhuravlev
(G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 36 Academician Vernadsky Boulevard, UA-03142 Kyiv, Ukraine),
|
|
Yu. N. Kucherenko
(G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 36 Academician Vernadsky Boulevard, UA-03142 Kyiv, Ukraine),
|
|
V. N. Antonov
(G. V. Kurdyumov Institute for Metal Physics of the NAS of Ukraine, 36 Academician Vernadsky Boulevard, UA-03142 Kyiv, Ukraine)
| |
We study the electronic and magnetic properties of T2AlC (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 L2,3 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 E2 and magnetic dipole M1 transitions at the Cr K edge has been investigated.
Key words: electronic structure, X-ray absorption, X-ray magnetic circular dichroism, MAX phases
| Full text [pdf] | << List of papers |