The structure and motion of the self-interstitial in diamond

摘要: We have made self-consistent semi-empirical molecular orbital calculations for various possible self-interstitial geometries in diamond, both with and without lattice distortion. Total energies are obtained, not merely the sum of one-electron eigenvalues. The results show that (100) split interstitial has lowest formation energy, cubic, hexagonal or bond-centred forms favour previously. The nature does support local heating model enhanced diffusion presence recombination ionisation. A Bourgoin-Corbett mechanism involving negative neutral interstitials is possible, but apparent stability may be an artefact calculation. suggest a excitation appropriate fourfold-coordinated semiconductors.