The core properties of dislocations in zincblende semiconductors were investigated by using ab initio total energy calculations. The core reconstruction energy of partial dislocations was found to scale almost linearly with the experimental dislocation activation energy. The electronic band structure related to dislocation cores was also determined. In an unreconstructed core, the gap states comprised a half-filled 1-dimensional band, which split up into bonding and anti-bonding states upon reconstruction. The energy states which lay in the electronic gap came from the cores of β-partials, while those related to α-partials remained resonant in the valence band.

The Energetics of Dislocation Cores in Semiconductors and their Role in Dislocation Mobility. J.F.Justo, A.Antonelli, A.Fazzio: Physica B, 2001, 302-303, 398-402