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 toolto search for possible structures of Bi nanolines on Si(001). After identifyingpromising candidate structures, we have concentrated on these with ab initioelectronic structure techniques. The energetics of the tight binding areshown to be in good agreement with the density functional calculationsand with experimental observations, and have proved invaluable in thesearch for a structure, validating the use of tight binding as a search tool.