The structures of straight 90 glide partial dislocations were calculated by using first-principles local density functional cluster methods. The Si partials which contained core Si atoms were found to be strongly reconstructed, with a Si-Si bond that was of comparable length to that in bulk Si. The C partial, with core C atoms, was more weakly reconstructed; with a bond length that was 16% longer than that in bulk diamond. The formation and migration energies of kinks on the partials were calculated, and this indicated that the C partial was more mobile. The calculations also predicted that n-type doping led to an increase in the mobility of C partials, whereas p-type doping increased the mobility of Si partials.

P.K.Sitch, R.Jones, S.Oberg, M.I.Heggie: Physical Review B, 1995, 52[7], 4951-5