Density Functional Theory Study of Cu-Zn alloys

We have studied comparatively the electronic states of disordered (α-phase) and ordered (β-phase) structures of Cu-Zn alloys using the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) calculations with density functional and general plane-wave pseudopotential calculations with the generalized gradient approximations (GGA). The change of the valence and conduction bands between α and β phase of Cu-Zn alloys is related to the variation in structure and increase in Zn concentration. The density of states for CuZn shows a monotonic decrease near the Fermi energy (EF) with a dip at about 1.7 eV above EF.