FIRST PRINCIPLES SIMULATIONS OF THE STRUCTURE, FORMATION, AND MIGRATION ENERGIES OF KINKS ON THE 90-DEGREES PARTIAL DISLOCATION IN SILICON

The structure, formation, and migration energies of kinks on the 90 de grees partial dislocation in silicon have been studied using a first p rinciples method and periodic boundary conditions. Of the possible typ es of kinks only those that reverse the sense of the reconstruction of the dislocation on either side of them are found to be stable. Values of 0.04 +/- 0.03 and 1.09 +/- 0.03 eV for the formation and migration energies of these defects have been obtained and compared to experime ntal values. The structure and bonding of these defects have been anal yzed both in their equilibrium positions and during their migration. [ S0031-9007(98)07772-2].