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

TL;DR

This paper applies maximally-localized Wannier functions to analyze bonding in amorphous silicon, demonstrating that the method provides clear insights into bond distribution and defect configurations in disordered systems.

Contribution

First application of Wannier-function analysis to a disordered system, enabling detailed characterization of bonds and defects in amorphous silicon.

Findings

Provides an unambiguous picture of bond distribution in disordered systems

Enables detailed study of defect configurations with high accuracy

Shows the effectiveness of Wannier functions in amorphous materials

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.