Ab initio typical medium theory of substitutional disorder

Abstract

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 localization 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.

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Cited by in corpus (4)

• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• Anderson localization effects on doped Hubbard model
• Non-local corrections to the typical medium theory of Anderson localization
• Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon