An ab initio study of the 90° partial dislocation core in diamond

The electronic and structural properties of the 90° glide partial dislocation in diamond are investigated using an ab initio local density functional cluster method. The core C–C bond is found to be reconstructed with a bond length 5% longer than that in bulk diamond. The formation and migration energy of the kink on the dislocation are calculated to be 0.32 and 2.97 eV respectively. Further, the shift of the gap levels during kink motion suggests that p-type doping will lead to an increase in the mobility of the partial.