A theoretical investigation was made of the atomic structure of {111} glide partial dislocations. The calculations were carried out by using ab initio total-energy methods; based upon density functional theory and the pseudopotential model. The microscopic structures of the 90º partial and 30º partial dislocations were considered. The results showed that the atomic configurations of the dislocation cores were similar to those proposed for the same dislocations in non-polar semiconductors. For the 90° partial, the double-period reconstruction was energetically more favourable than the single-period reconstruction. The interaction of intrinsic defects with dislocation cores was also computed.

Microscopic Structure of the 90° and 30° Partial Dislocations in Gallium Arsenide. J.F.Justo, R.W.Nunes, L.V.C.Assali: Journal of Physics - Condensed Matter, 2002, 14[48], 12749-54