Ab initio typical medium theory of substitutional disorder

Article

关键词: DENSITY-FUNCTIONAL THEORY;    ANDERSON LOCALIZATION;    ELECTRONIC-STRUCTURE;    OPTICAL-PROPERTIES;    POTENTIAL MODEL;    TOTAL-ENERGY;    MGO;    ALLOYS;    TRANSITION;    CRYSTALS;   

DOI  :  10.1103/PhysRevB.101.014210

来源: SCIE

【 摘 要 】

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 LicBe1-c, 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 in MgO1-cCc and (ii) manganese impurities substituting magnesium in Mg1-cMncO for the low-spin magnetic configuration.

【 授权许可】

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