It was recalled that generalized stacking fault energy surfaces had received considerable attention, due to their effect upon mechanical properties. A detailed study of the generalized stacking fault energy surfaces of Si was carried out here within the framework of density functional theory. The stacking fault energy surfaces were calculated for the shuffle and glide set of the (111) plane, and of the (100) plane. Particular attention was paid to the effects of the relaxation of atomic coordinates. On the basis of the calculated generalized stacking fault energy surfaces and the Peierls-Nabarro model, estimates were obtained for dislocation profiles, core energies, Peierls energies, and for the corresponding stresses for various planar dislocations in Si.

Y.M.Juan, E.Kaxiras: Philosophical Magazine A, 1996, 74[6], 1367-84