Energetics and core structure of the undissociated basal screw dislocation in wurtzite GaN

Abstract

AbstractWe have carried out computer atomistic simulations, based on Density Functional Theory, to investigate energetics and core structure of the undissociated basal screw dislocation in wurtzite GaN. Our calculations enabled us to establish the energetic hierarchy of two stable core configurations. The shuffle core configuration, which is formed by fully coordinated atoms, was demonstrated to be more energetically favorable than the glide configuration, which exhibits sp2‐like hybridization. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)