Ab initio calculations of longitudinal electrical conductivity using a Wannier-based coherent potential approximation

TL;DR

This paper introduces a first-principles method for calculating longitudinal electrical conductivity in disordered alloys using Wannier-based CPA, compatible with various DFT codes, and validates it on Ag-Pd alloys.

Contribution

It develops a Wannier-based CPA approach for electrical conductivity calculations applicable across different DFT codes, offering a new tool for disordered alloy analysis.

Findings

The method accurately reproduces previous CPA results.

It employs both Kubo-Greenwood and analytic continuation methods.

Validation on Ag-Pd alloys confirms its reliability.

Abstract

We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation (Wannier-CPA). For evaluation of electrical conductivity, we employ two complementary methods; the Kubo-Greenwood formula and numerical analytic continuation of the current-current correlation function. We apply the developed method to Ag-Pd alloys and find that the results obtained by the Wannier-CPA reasonably reproduce previous studies by the well-established CPA implementation based on the Korringa-Kohn-Rostoker Green's function method (KKR-CPA).