The atomic structures of [00•1] tilt boundaries from 9.3° to 44.8° misorientation angles in wurtzite material were studied by atomic computer simulation using interatomic potentials of the Stillinger-Weber and shell-model types. For each misorientation of the 2 adjacent crystals several periodic boundaries were considered. A relationship between the boundary structures and the cores of the prism a-edge dislocation was established. The structures of some boundaries of larger periods found experimentally were investigated, and it was found that in some cases they were energetically more favorable than the boundaries of shortest period.

Structure of [0001] Tilt Boundaries in GaN Obtained by Simulation with Empirical Potentials. A.Béré, A.Serra: Physical Review B, 2002, 66[8], 085330 (7pp)