Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
作者： Nicola Marzari , Pier Luigi Silvestrelli , Michele Parrinello , David Vanderbilt
DOI: 10.1016/S0038-1098(98)00175-6
关键词:
摘要: We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This represents, our knowledge, first application of Wannier-function analysis a disordered system. Our results show that, presence disorder, this is extremely helpful providing an unambiguous picture bond distribution. In particular, defect configurations can be studied and characterized with novel degree accuracy that was not available before.
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