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Maximally-localized Wannier functions for disordered systems: application to amorphous silicon

Pier Luigi Silvestrelli·Nicola Marzari·David Vanderbilt·Michele Parrinello
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Abstract

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results show that, in the presence of disorder, this method is extremely helpful in providing an unambiguous picture of the bond distribution. In particular, defect configurations can be studied and characterized with a novel degree of accuracy that was not available before.

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Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt, Michele Parrinello. 1998-04-02. Maximally-localized Wannier functions for disordered systems: application to amorphous silicon. https://doi.org/10.1016/s0038-1098(98)00175-6

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