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

1998/04/02 by Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt +1 · 4 citations
Engineering · Materials Science · Physics and Astronomy · #Material Dynamics and Properties #Metallic Glasses and Amorphous Alloys #Thin-Film Transistor Technologies #cond-mat.mtrl-sci

paper · pdf · doi:10.1016/s0038-1098(98)00175-6

4 pages, with 3 PostScript figures embedded. Uses RevTex and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#nm_asi

arxiv created 1998/04/02 · openalex publication_date 1998/05/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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.

Citations

• A simple measure of electron localization in atomic and molecular systems
• Maximally-localized generalized Wannier functions for composite energy bands

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