Volume 72, Number 3, November 2005
|Page(s)||410 - 415|
|Section||Condensed matter: structural, mechanical and thermal properties|
|Published online||12 October 2005|
Stability of undissociated screw dislocations in zinc-blende covalent materials from first-principle simulations
Laboratoire de Métallurgie Physique, CNRS UMR 6630, Université de Poitiers B.P. 30179, F-86962 Futuroscope Chasseneuil Cedex, France
Corresponding author: Laurent.Pizzagalli@univ-poitiers.fr
Accepted: 14 September 2005
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, , β-, and , by performing first-principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low-temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, thanks to an sp2 hybridization in the core.
PACS: 61.72.Lk – Linear defects: dislocations, disclinations / 31.15.Ar – Ab initio calculations / 61.82.Fk – Semiconductors
© EDP Sciences, 2005
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