摘要: Using the ab initio pseudopotential approach it is shown that lowest-energy configuration for neutral silicon interstitial ~011! dumbbell. Another local minimum energy atomic with very similar was found, which has low symmetry and hence multiply degenerate. Other high-symmetry configurations were found to be mechanically unstable. We have further performed moleculardynamics simulations study self-interstitial migration. find several possible mechanisms a tendency an atom become ‘‘excited’’ perform correlated jumps through structure before being recaptured into state. Both excitation recapture processes appear thermally activated, but number of larger at temperatures overall migration athermal. The molecular-dynamics also allow us evaluate phonon densities states defects. @S0163-1829~97!04726-7#
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