The potential energy of <00▪1> tilt coincidence grain boundaries was calculated by using a Stillinger-Weber potential that was previously adapted to wurtzite (GaN) in order to take into account the Ga–Ga and N–N wrong bonds. The atomic structures of the grain boundaries were determined for the lowest-energy configuration. They were described interms of a limited number of structural units corresponding to the cores of the 1/3<11▪0> edge dislocation. The potential energy curve versus tilt angle exhibited two energy minima for Σ = 7 and 13.

Structural Units and Low-Energy Configurations of [0001] Tilt Grain Boundaries in GaN. J.Chen, P.Ruterana, G.Nouet: Physical Review B, 2003, 67[20], 205210 (7pp)