Wannier function analysis for understanding disordered structures generated using Car-Parrinello molecular dynamics

Abstract

Maximally-localized Wannier functions are used to investigate the structure and bonding details in an amorphous boron nitride network generated using Car-Parrinello molecular dynamics. The location of Wannier function centers (WFCs) provides a means of reliably determining the existence of a bond and its type between atoms. In addition, defect states such as lone pairs of electrons can be directly observed. The use of Wannier Functions for the analysis of networks is considerably more reliable than the "coordination shell" approach, where bonding statistics strongly depend on the particular choice of radius.