Scattered wave functions and electronic states of dislocations

Abstract

This article outlines a model for calculating the localized electronic states of a [Formula: see text] edge dislocation in α-Fe and in Mo. A method is presented using a Wannier function approach for calculating the scattered wave function of a dislocated lattice. The model used for the calculations of the electronic structure is based on the multiple scattering model. In addition the computer simulation procedure for calculating the atomic configuration of dislocations is combined with classical linear elasticity theory and the self-consistent scattered wave model.