Wannier-functions characterization of floating bonds in a-Si

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dc.creatorFornari, M.
dc.creatorMarzari, N.
dc.creatorPeressi, M.
dc.creatorBaldereschi, A.
dc.date1999-11-30
dc.date.accessioned2026-07-07T03:15:21Z
dc.date.available2026-07-07T03:15:21Z
dc.descriptionWe investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally-localized Wannier functions are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors, and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.
dc.descriptionProceedings of the "Workshop of Computational Material Science, Cagliari 1999"
dc.identifierhttps://arxiv.org/abs/cond-mat/9911485
dc.identifierhttp://arxiv.org/abs/cond-mat/9911485
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/29997
dc.subjectMaterials Science
dc.titleWannier-functions characterization of floating bonds in a-Si
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