Wannier-functions characterization of floating bonds in a-Si

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We 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.
Proceedings of the "Workshop of Computational Material Science, Cagliari 1999"

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/29997

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/9911485
 http://arxiv.org/abs/cond-mat/9911485

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arXiv