Local density-functional methods were used to study the atomic geometries, energetics, and electrical properties of various models for domain boundaries on the {11•0} planes of wurtzite GaN. In agreement with experiment, it was found that the most energetically favorable model was characterized by a displacement of ½<10•1> and exhibited no inversion of polarity. In this model, all of the atoms at the boundary were 4-fold coordinated and formed strong Ga-N bonds. This resulted in a band-gap which was free of deep states. The calculations also suggested that electrically active point defects, and Ga vacancies in particular, could segregate to the boundary and introduce deep acceptor states.

Domain boundaries on {11•0} planes in GaN J.Elsner, M.Kaukonen, M.I.Heggie, M.Haugk, T.Frauenheim, R.Jones: Physical Review B, 1998, 58[23], 15347-50