By using ab initio total-energy calculations, the core reconstruction energies of partial dislocations in zincblende-type semiconductors were computed. The reconstruction energy of the 30° partial was found to scale almost linearly with the experimental activation energy of the 60° dislocation. The electronic structures of the dislocations showed that, in an unreconstructed core, the gap state comprised a half-filled 1-dimensional band which split up into bonding and anti-bonding states upon reconstruction. The energy states which lay within the electronic gap came from the core of β-partials, while those which were related to α-partials remained resonant in the valence band.

Dislocation Core Reconstruction in Zinc-Blende Semiconductors. J.F.Justo, A.Fazzio, A.Antonelli: Journal of Physics - Condensed Matter, 2000, 12[49], 10039-44