Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys
Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys
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DOI：
10.1103/physrevb.93.224425
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发表时间：
2016-06-23
影响因子：
3.7
通讯作者：
Kresse, Georg
中科院分区：
文献类型：
--
作者：
Steiner, Soner;Khmelevskyi, Sergii;Kresse, Georg
采用两种不同的虚晶近似方法和平均超原胞方法，结合投影缀加波（PAW）方法和磁力定理，计算了四方畸变无序合金Fe 1-xCox的磁各向异性能.给出了等离子体波方法中自旋-轨道耦合实现的细节。我们比较我们的结果，最近的相干势近似（CPA）的研究，全势计算的结果，并提供实验。
The magnetic anisotropy energy of tetragonally distorted disordered alloys Fe1-xCox is calculated by two different virtual crystal approximation methods and an averaged supercell method within the projected-augmented-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.