Journal
PHYSICAL REVIEW B
Volume 101, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.014210
Keywords
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0017861]
- Augsburg Center for Innovative Technologies
- Deutsche Forschungsgemeinschaft (DFG) [107745057-TRR 80/F6]
- NSF [CSSI-1931367]
- Swedish Research Council
- Swedish Foundation for Strategic Research
- Swedish Foundation for International Cooperation in Research and Higher Education
- Hungarian Scientific Research Fund [OTKA 84078]
- U.S. Department of Energy (DOE) [DE-SC0017861] Funding Source: U.S. Department of Energy (DOE)
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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.
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