Electronic structure of noble metal impurities in semiconductors: Cu in GaP

Abstract

A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U version of density functional method, whereas the host electron Green function is calculated by using the linearized augmented plane wave expansion. The method is applied to the Cu impurity in GaP. The results of calculations are compared with those obtained within the supercell LDA procedure. It is shown that in the Green function approach Cu impurity has an unfilled 3d shell. This result paves a way to explanation of the magnetic order in dilute Ga_{1-x}Cu_xP alloys.