Ab initio typical medium theory of substitutional disorder

A. Östlin, Y. Zhang, H. Terletska, F. Beiuşeanu, V. Popescu, K. Byczuk, L. Vitos, M. Jarrell, D. Vollhardt, L. Chioncel
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
more » ... ion suppresses ferromagnetic order for a very low concentration of (i) carbon impurities substituting oxygen in MgO 1−c C c and (ii) manganese impurities substituting magnesium in Mg 1−c Mn c O for the low-spin magnetic configuration.
doi:10.1103/physrevb.101.014210 fatcat:pfttetochfbbzmcjnyjh7aazyq