Structure of Bi nanolines: using tight-binding to search parameter space

Abstract

We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab initio} electronic structure techniques. The energetics of the tight binding are shown to be in good agreement with the density functional calculations and with experimental observations, and have proved invaluable in the search for a structure, validating the use of tightbinding as a search tool.