Structure, Barriers, and Relaxation Mechanisms of Kinks in the 90° Partial Dislocation in Silicon

Kink defects in the 90° partial dislocation in silicon are studied using a linear-scaling density-matrix technique. The asymmetric core reconstruction plays a crucial role, generating at least four distinct kink species as well as soliton defects. The energies and migration barriers of these entities are calculated and compared with experiment. As a result of certain low-energy kinks, a peculiar alternation of the core reconstruction is predicted. We find the solitons to be remarkably mobile even at very low temperature, and propose that they mediate the kink relaxation dynamics.