Ab initio typical medium theory of substitutional disorder
Ab initio typical medium theory of substitutional disorder
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从头开始的替代障碍典型媒介理论
DOI：
10.1103/physrevb.101.014210
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发表时间：
2020
影响因子：
3.7
通讯作者：
Chioncel, L.
中科院分区：
文献类型：
--
作者：
Östlin, A.;Zhang, Y.;Terletska, H.;Beiuşeanu, F.;Popescu, V.;Byczuk, K.;Vitos, L.;Jarrell, M.;Vollhardt, D.;Chioncel, L.
通过将单格点典型介质理论与密度泛函理论相结合，引入了一个考虑安德森局域化的自洽框架，用于计算具有替代无序的材料的电子结构.的计划和实施的细节，并应用到假设的合金，和结果进行比较与相干势近似。此外，我们证明，安德森本地化抑制铁磁秩序的一个非常低的浓度（i）碳杂质取代氧和（ii）锰杂质取代镁的低自旋磁性配置。
By merging single-site typical medium theory with density-functional theory, we introduce a self-consistent framework for electronic-structure calculations of materials with substitutional disorder which takes into account Anderson localization. The scheme and details of the implementation are presented and applied to the hypothetical alloy, and the results are compared with those obtained with the coherent potential approximation. Furthermore, we demonstrate that Anderson localization suppresses ferromagnetic order for a very low concentration of (i) carbon impurities substituting oxygen inand (ii) manganese impurities substituting magnesium infor the low-spin magnetic configuration.