Atomic and electronic structures of GaN/ZnO alloys.

A new model Hamiltonian is developed to describe the ab initio energy differences of the nonisovalent alloy configurations based on the semiconductor electron counting rule. Monte Carlo simulations using this Hamiltonian show strong short range order of the GaN/ZnO alloy, which has significant effects on its electronic structure. We also predict further reduction of the band gap by increasing the synthesis temperature.