Correlated electronic structure with uncorrelated disorder

TL;DR

This paper presents a computational approach combining density functional theory and dynamical mean-field theory to accurately model the electronic structure of disordered alloys, accounting for electronic correlations and substitutional disorder.

Contribution

It introduces a simplified embedding scheme for the self-energy within the linearized muffin-tin orbitals method, enabling efficient modeling of correlated disordered systems.

Findings

Successfully applied to Cu-Pd binary alloy system

Effectively modeled disordered Mn-Ni interchange in NiMnSb

Demonstrated computational efficiency and accuracy

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.