Houari Abdesalem, Blöchl Peter E
Theoretical Physics Laboratory, Department of Physics, University of Bejaia, Bejaia, Algeria.
J Phys Condens Matter. 2018 Aug 1;30(30):305501. doi: 10.1088/1361-648X/aacc5a. Epub 2018 Jun 13.
Alloying effects by Mn and Ni substitution on FeS have been studied using density-functional calculations. Standard generalized gradient approximation (GGA) and local hybrid functional have been utilized to account for exchange-correlations. The alloys Fe T S with T = Mn,Ni have been investigated for concentrations [Formula: see text] together with the ground states of the pure compounds. The electronic structure is discussed with the main goal to identify candidates for ferromagnetic half-metals, which are of interest for spintronics applications. Depending on the used calculation framework, interesting candidates have been found at different concentrations. However, at mean concentration of the Mn-doping and low concentration for Ni-doping, both GGA and hybrid functional agree to predict half-metallic character. For the Mn alloys we also note the proximity to a low-spin to high spin transition.
通过密度泛函计算研究了用锰（Mn）和镍（Ni）替代对FeS的合金化效应。采用标准广义梯度近似（GGA）和局域杂化泛函来处理交换关联。研究了FeTS合金（T = Mn、Ni）在浓度[公式：见正文]下的情况以及纯化合物的基态。讨论了电子结构，主要目的是识别铁磁半金属的候选材料，这对于自旋电子学应用很有意义。根据所使用的计算框架，在不同浓度下发现了有趣的候选材料。然而，在锰掺杂的平均浓度和镍掺杂的低浓度下，GGA和杂化泛函都一致预测具有半金属特性。对于锰合金，我们还注意到其接近低自旋到高自旋的转变。
