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

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

2002-02-28

arxiv.org/abs/cond-mat/0202530v1

Physics

Condensed Matter

Materials Science

6 pages, 3 figures, submitted to Phys. Rev. B

Scientific paper

10.1088/0953-8984/14/26/314

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.

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