Stability of undissociated screw dislocations in zinc-blende covalent materials from first-principle simulationsL. Pizzagalli, P. Beauchamp and J. Rabier
Laboratoire de Métallurgie Physique, CNRS UMR 6630, Université de Poitiers B.P. 30179, F-86962 Futuroscope Chasseneuil Cedex, France
received 15 April 2005; accepted in final form 14 September 2005
published online 12 October 2005
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, , - , 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.
61.72.Lk - Linear defects: dislocations, disclinations.
31.15.Ar - Ab initio calculations.
61.82.Fk - Semiconductors.
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