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Ab initio typical medium theory of substitutional disorder
2020
Physical review B
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 Li c Be 1−c , and the results are compared with those obtained with the coherent potential approximation. Furthermore, we demonstrate that Anderson
doi:10.1103/physrevb.101.014210
fatcat:pfttetochfbbzmcjnyjh7aazyq