AN AB-INITIO STUDY OF THE 90-DEGREES PARTIAL DISLOCATION CORE IN DIAMOND

The electronic and structural properties of the 90 degrees glide parti al dislocation in diamond are investigated using an ab initio local de nsity functional cluster method. The core C-C bond is found to be reco nstructed with a bond length 5% longer than that in bulk diamond. The formation and migration energy of the kink on the dislocation are calc ulated 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 t o an increase in the mobility of the partial.