Abstract. We performed a theoretical investigation on the atomic structure of {111} glide partial dislocations in gallium arsenide. The calculations were carried out using ab initio total energy methods, based on the density functional theory and the pseudopotential model. We addressed the microscopic structure of the 90^° partial and the 30^° partial dislocations. Our results show that the atomic configurations of the dislocation cores are similar to those proposed for the same dislocations in non-polar semiconductors. For the 90^° partial, the double-period reconstruction is energetically more favourable than the single-period reconstruction. In addition, we computed the interaction of intrinsic defects with the dislocation cores.

Print publication: Issue 48 (9 December 2002)
Received 27 September 2002
Published 22 November 2002