The structures of the glide set partial dislocations were predicted by using an ab initio electronic structure total-energy method and ultra-soft pseudopotentials. Single- and double-period reconstructions of the 90º partial dislocations were found to be nearly degenerate in energy. The structure of the 30º β-dislocation was found to agree qualitatively with an experimentally determined structure.

Ab initio Prediction of the Structure of Glide Set Dislocation Cores in GaAs. S.P.Beckman, X.Xu, P.Specht, E.R.Weber, C.Kisielowski, D.C.Chrzan: Journal of Physics - Condensed Matter, 2002, 14[48], 12673-80