Undissociated screw dislocations in silicon: calculations of core structure and energy

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dc.creatorPizzagalli, Laurent
dc.creatorBeauchamp, Pierre
dc.creatorRabier, Jacques
dc.date2007-09-11
dc.date.accessioned2026-07-07T08:28:45Z
dc.date.available2026-07-07T08:28:45Z
dc.descriptionThe stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was located in both the 'shuffle' and the 'glide' sets of {111} planes, it is shown that this result depends on the classical potential used, and that the most stable configuration belongs to the 'shuffle' set only, in the centre of one hexagon. We also investigated the stability of an sp 2 hybridization in the core of the dislocation, obtained for one metastable configuration in the 'glide' set. The core structures are characterized in several ways, with a description of the three-dimensional structure, differential displacement maps and derivatives of the disregistry.
dc.identifierhttps://arxiv.org/abs/0709.1588
dc.identifierhttp://arxiv.org/abs/0709.1588
dc.identifierPhilosophical Magazine A 83, 10 (2003) 1191
dc.identifierdoi:10.1080/0141861031000071999
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/137729
dc.subjectMaterials Science
dc.titleUndissociated screw dislocations in silicon: calculations of core structure and energy
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