Minár J, Mankovsky S, Šipr O, Benea D, Ebert H
Department of Chemistry, University of Munich, Butenandstrasse 5-13, D-81377 München, Germany. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic.
J Phys Condens Matter. 2014 Jul 9;26(27):274206. doi: 10.1088/0953-8984/26/27/274206. Epub 2014 Jun 17.
The electronic structure and magnetic properties of the disordered alloy system fcc-FexNi1-x (fcc: face centered cubic) have been investigated by means of the KKR-CPA (Korringa-Kohn-Rostoker coherent potential approximation) band structure method. To investigate the impact of correlation effects, the calculations have been performed on the basis of the LSDA (local spin density approximation), the LSDA + U as well as the LSDA + DMFT (dynamical mean field theory). It turned out that the inclusion of correlation effects hardly changed the spin magnetic moments and the related hyperfine fields. The spin-orbit induced orbital magnetic moments and hyperfine fields, on the other hand, show a pronounced and element-specific enhancement. These findings are in full accordance with the results of a recent experimental study.
通过KKR-CPA（科林加-科恩-罗斯托克尔相干势近似）能带结构方法研究了无序合金体系fcc-FexNi1-x（fcc：面心立方）的电子结构和磁性。为了研究关联效应的影响，基于LSDA（局域自旋密度近似）、LSDA + U以及LSDA + DMFT（动态平均场理论）进行了计算。结果表明，关联效应的纳入几乎没有改变自旋磁矩和相关的超精细场。另一方面，自旋轨道诱导的轨道磁矩和超精细场表现出明显的且元素特异性的增强。这些发现与最近一项实验研究的结果完全一致。
