The core reconstruction energies of {111} 30° partial dislocations in zincblende semiconductors were calculated by performing ab initio methods. The results revealed a direct correlation between the core reconstruction energies and the observed activation energies for the motion of 60º dislocations. The electronic structure of unreconstructed dislocation cores comprised a half-filled band which split up into bonding and anti-bonding levels upon reconstruction. The levels in the electronic gap arose from the core of β dislocations, while the levels which were related to α dislocations lay in the valence band.

Dislocation Core Properties in Semiconductors. J.F.Justo, A.Antonelli, A.Fazzio: Solid State Communications, 2001, 118[12], 651-5