Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker non-local coherent potential approximation

TL;DR

This paper introduces an ab-initio formalism using the Korringa-Kohn-Rostoker non-local CPA to calculate electronic transport in disordered alloys, accounting for short-range order effects.

Contribution

It develops a novel formalism that incorporates short-range order into transport property calculations within the KKR-CPA framework.

Findings

Short-range order significantly affects alloy transport properties.

The formalism accurately predicts transport behavior in AgPd and CuZn alloys.

Clustering influences conductivity and electron scattering mechanisms.

Abstract

We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered $AgPd$ and $CuZn$ alloys.