Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

2.50
Hdl Handle:
http://hdl.handle.net/2173/110759
Title:
Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon
Authors:
Kumeda, Yuko; Munro, Lindsey; Wales, David J.
Citation:
Chemistry physics letters, 2001, vol. 341, no. 1-2, pp. 185-194
Publisher:
Elsevier
Issue Date:
Jun-2001
URI:
http://hdl.handle.net/2173/110759
DOI:
10.1016/S0009-2614(01)00334-7
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S0009261401003347
Abstract:
Hybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and ‘non-local' density functionals and supercells containing 64±1 and 216±1 atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms.
Type:
Article
Language:
en
Description:
Full-text of this article is not available in this e-prints service. This article was originally published [following peer-review] in Chemical Physics Letters, published by and copyright Elsevier.
Keywords:
Variational eigenvector refinement; Defect migration processes; Crystalline silicon
ISSN:
0009-2614

Full metadata record

DC FieldValue Language
dc.contributor.authorKumeda, Yukoen
dc.contributor.authorMunro, Lindseyen
dc.contributor.authorWales, David J.en
dc.date.accessioned2010-09-07T10:50:38Z-
dc.date.available2010-09-07T10:50:38Z-
dc.date.issued2001-06-
dc.identifier.citationChemistry physics letters, 2001, vol. 341, no. 1-2, pp. 185-194en
dc.identifier.issn0009-2614-
dc.identifier.doi10.1016/S0009-2614(01)00334-7-
dc.identifier.urihttp://hdl.handle.net/2173/110759-
dc.descriptionFull-text of this article is not available in this e-prints service. This article was originally published [following peer-review] in Chemical Physics Letters, published by and copyright Elsevier.en
dc.description.abstractHybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and ‘non-local' density functionals and supercells containing 64±1 and 216±1 atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms.en
dc.language.isoenen
dc.publisherElsevieren
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S0009261401003347en
dc.subjectVariational eigenvector refinementen
dc.subjectDefect migration processesen
dc.subjectCrystalline siliconen
dc.titleTransition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline siliconen
dc.typeArticleen
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