| Issue |
Europhys. Lett.
Volume 72, Number 3, November 2005
|
|
|---|---|---|
| Page(s) | 410 - 415 | |
| Section | Condensed matter: structural, mechanical and thermal properties | |
| DOI | https://doi.org/10.1209/epl/i2005-10259-y | |
| 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
Received:
15
April
2005
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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