Europhys. Lett.
Volume 72, Number 3, November 2005
Page(s) 410 - 415
Section Condensed matter: structural, mechanical and thermal properties
Published online 12 October 2005
Europhys. Lett., 72 (3), pp. 410-415 (2005)
DOI: 10.1209/epl/i2005-10259-y

Stability of undissociated screw dislocations in zinc-blende covalent materials from first-principle simulations

L. 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, $\chem{Si}$, $\beta$- $\chem{SiC}$, $\chem{Ge}$ and $\chem{GaAs}$, 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.

© EDP Sciences 2005