Wannier-functions characterization of floating bonds in a-Si

Details Wannier-functions characterization of floating bonds in a-Si Wannier-functions characterization of floating bonds in a-Si

1999-11-30

arxiv.org/abs/cond-mat/9911485v1

Physics

Condensed Matter

Materials Science

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

Scientific paper

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.

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