Dislocation formation from a surface step in semiconductors:: An ab initio study -: art. no. 092105

The role of a simple surface defect, such as a step, for relaxing the stress applied to a semiconductor, has been investigated by means of large-scale first-principles calculations. Our results indicate that the step is the privileged site for initiating plasticity, with the formation and glide of 60 degrees dislocations for both tensile and compressive deformations. We have also examined the effect of surface and step termination on the plastic mechanisms.