Atomistic Simulation of Undissociated 60 ˚ Basal Dislocation in Wurtzite GaN.

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