Atomic and electronic structure of ideal and reconstructed $α$-Sn (111) surface

Details Atomic and electronic structure of ideal and reconstructed $α$-Sn (111) surface Atomic and electronic structure of ideal and reconstructed $α$-Sn (111) surface

1995-12-07

arxiv.org/abs/cond-mat/9512052v1

Physics

Condensed Matter

27 pages,12 Postscript figures,submitted to Phy.Rev.B

Scientific paper

10.1103/PhysRevB.54.11769

We have carried out an ab-initio study of $\alpha$-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 $2\times 1 \pi$-bonded chain reconstruction prevailing in the absence of adatoms, and a $c(4\times 2)$ or $(2\times 2)$ 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 $\beta$-Sn-like metallic state of the surface turned out to be inconclusive.

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