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

Abstract

In this work we have combined the generalized augmented space method introduced by one of us with the recursion method of Haydock and Te, Phys. Rev. B 49, 10845 1994 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 TBLMTO-GASR is a feasible, efficient, and quantitatively accurate computational technique for the study of environmental effects in disordered binary alloys.