Atomistic Simulation of Undissociated 60° ; Basal Dislocation in Wurtzite GaN.

Abstract

We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically fa-vorable over both the glide and the shuffle sets.