Effect of short-range order on the electronic structure and optical properties of the CuZn alloy : an augmented space approach

TL;DR

This paper presents a computational approach combining the augmented space method with the recursion method to study how short-range order affects the electronic and optical properties of CuZn alloys, showing good agreement with other techniques.

Contribution

The paper introduces a combined GASR approach within the TB-LMTO framework to efficiently analyze environmental effects in disordered alloys.

Findings

Short-range order significantly influences the density of states.

Optical conductivity and reflectivity are affected by alloy ordering.

The method yields results consistent with alternative techniques.

Abstract

In this work we have combined the generalized augmented space method introduced by one of us with the recursion method of Haydock et al (GASR), within the framework of the local density functional based linear muffin-tin orbitals basis (TB-LMTO). Using this we have studied the effect of short-range ordering and clustering on the density of states, optical conductivity and reflectivity of 50-50 CuZn alloys. Our results are in good agreement with alternative techniques. We argue that the TB-LMTO-GASR is a feasible, efficient and quantitatively accurate computational technique for the study of environmental effects in disordered binary alloys.