Self-consistent procedure for point defects in tight-binding systems: Application to semiconductors

Publisher Website
Google Scholar
Abstract
This work describes a method for calculating self-consistently the charge distribution around point defects in tight-binding systems. For this, one expands each orbital population to first order in the intra-atomic matrix elements of the total perturbative potential, whose screening part can, in turn, be linearly related to the orbital populations. Finally, using the translational symmetry of the perfect crystal, one can solve the self-consistency equations by a method similar to the Green's-operator technique. Application is made to a simple model of the isoelectronic impurity and the charged states of the vacancy in covalent semiconductors.

This publication has 47 references indexed in Scilit: