Steiner, S., Khmelevskyi, S., Marsmann, M., & Kresse, G. (2016). Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe₁₋ₓCoₓ alloys. Physical Review B, 93(22), Article 224425. https://doi.org/10.1103/physrevb.93.224425
E134-01 - Forschungsbereich Applied and Computational Physics
-
Journal:
Physical Review B
-
ISSN:
2469-9950
-
Date (published):
2016
-
Number of Pages:
6
-
Peer reviewed:
Yes
-
Keywords:
Magnetic anisotropy; Disordered alloys; Density functional theory; Condensed Matter, Materials & Applied Physics
en
Abstract:
The magnetic anisotropy energy of tetragonally distorted disordered alloys Fe 1−xCox is calculated by two different virtual crystal approximation methods and an averaged supercell method within the projectedaugmented-
wave (PAW) methodology and the magnetic force theorem. The details of the spin-orbit coupling
implementation in the PAW methodology are given. We compare our results to the recent coherent potential approximation (CPA) studies, results of full potential calculations, and to the available experiments.
