Correlated electronic structure with uncorrelated disorder

A. Östlin; L. Vitos; L. Chioncel

doi:10.1103/physrevb.98.235135

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arXiv · 1807.09582

Correlated electronic structure with uncorrelated disorder

A. Östlin·L. Vitos·L. Chioncel

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Abstract

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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A. Östlin, L. Vitos, L. Chioncel. 2018-12-05. Correlated electronic structure with uncorrelated disorder. https://doi.org/10.1103/physrevb.98.235135

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