Atomic and electronic structure of ideal and reconstructed $\alpha$-Sn (111) surface
Abstract
We have carried out an ab-initio study of -Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving atoms according to Hellmann-Feynman forces. Our results indicate that the unreconstructed surface is highly unstable, while a variety of reconstructions compete for the true ground state. Extrapolated trends from diamond to Si to Ge are well borne out, with a -bonded chain reconstruction prevailing in the absence of adatoms, and a or basic adatom-restatom unit reconstruction otherwise. Accompanying surface bucklings are in both cases larger than in Si and Ge, with consequently large ionic charge transfers predicted. Search for a -Sn-like metallic state of the surface turned out to be inconclusive.
Keywords
Cite
@article{arxiv.cond-mat/9512052,
title = {Atomic and electronic structure of ideal and reconstructed $\alpha$-Sn (111) surface},
author = {Zhong-Yi Lu and Guido L. Chiarotti and S. Scandolo and E. Tosatti},
journal= {arXiv preprint arXiv:cond-mat/9512052},
year = {2009}
}
Comments
27 pages,12 Postscript figures,submitted to Phy.Rev.B