Dislocation core properties in semiconductors

Using ab initio calculations, we computed the core reconstruction energies of {111} 30 degrees partial dislocations in zinc-blende semiconductors. Our results show a direct correlation between core reconstruction energies and the experimental activation energies for the velocity of 60 degrees dislocations. The electronic structure of unreconstructed dislocation cores comprises a half-filled band, which splits up in bonding and antibonding levels upon reconstruction. The levels in the electronic gap come from the core of beta dislocations, while the levels related to or dislocations lie on the valence band. (C) 2001 Elsevier Science Ltd. All rights reserved.