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arxiv: 1807.09582 · v2 · pith:4364L5YDnew · submitted 2018-07-25 · ❄️ cond-mat.str-el · cond-mat.dis-nn

Correlated electronic structure with uncorrelated disorder

classification ❄️ cond-mat.str-el cond-mat.dis-nn
keywords electroniccomputationaldisorderstructurealloyalloysapproximationbinary
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We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of the particularly simple parameterization of the electron Green's function within the linearized muffin-tin orbitals method, we show that it is possible to greatly simplify the embedding of the self-energy. This in turn facilitates the implementation of the coherent potential approximation, which is used to model the substitutional disorder. The computational technique is tested on the Cu-Pd binary alloy system, and for disordered Mn-Ni interchange in the half-metallic NiMnSb.

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