Tractable Approach for Calculating Lattice Distortions around Simple Defects in Semiconductors: Application to the Single Donor Ge in GaP

Abstract

A self-consistent, parameter-free approach is described which allows one to calculate the lattice distortion around neutral and charged simple defects. The method is applied to the Ga-site single donor Ge in Gap. It is predicted that the nearest-neighbor atoms of the impurity move towards the impurity. The influence of an ionization of the defect on this lattice relaxation is found to be very small. The results are interpreted in terms of simple mechanisms.