The structure and motion of the self-interstitial in diamond

Autor: Mainwood, Alison, Larkins, F.P., Stoneham, A.M.
Zdroj: Solid State Electronics; November-December 1978, Vol. 21 p1431-1433, 3p
Abstrakt: 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 the (100) split interstitial has the lowest formation energy, not the cubic, hexagonal or bond-centred forms favour previously.
Databáze: Supplemental Index