Effects of short-range order on the electronic structure of disordered metallic systems

TL;DR

This paper introduces the KKR-NLCPA method to incorporate short-range order effects into the electronic structure calculations of disordered metallic systems, improving upon the traditional KKR-CPA approach.

Contribution

The paper presents an extension of the KKR-CPA method, called KKR-NLCPA, that explicitly accounts for short-range order in disordered alloys.

Findings

KKR-NLCPA captures environmental effects like SRO.

Application to Cu-Zn alloy shows significant SRO influence.

Method improves accuracy of electronic structure predictions.

Abstract

For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential. However, as a single-site theory the KKR-CPA is unable to account for important environmental effects such as short-range order (SRO) in alloys and spin fluctuations in magnets, amongst others. Using the recently devised KKR-NLCPA (where NL stands for nonlocal), we show how to remedy this by presenting explicit calculations for the effects of SRO on the electronic structure of the bcc Cu_{50}Zn_{50} solid solution.