By using ab initio total energy calculations, an investigation was made of the structural and electronic properties of reconstruction defects, or antiphase defects, in the core of a 30° partial dislocation in Si and GaAs. In GaAs, 2 different reconstruction defects were identified in the dislocation cores; corresponding to a Ga under-coordinated atom, and an As under-coordinated atom. The formation energies of these reconstruction defects were compared with experimental results on the concentration of electrically active centers in deformed semiconducting materials.

Reconstruction Defects on Partial Dislocations in Semiconductors. J.F.Justo, L.V.C.Assali: Applied Physics Letters, 2001, 79[22], 3630-2