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arXiv · cond-mat/9512052

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

Zhong-Yi Lu·Guido L. Chiarotti·S. Scandolo·E. Tosatti
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Abstract

We have carried out an ab-initio study of $α$-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 $2\times 1 π$-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 $β$-Sn-like metallic state of the surface turned out to be inconclusive.

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Zhong-Yi Lu, Guido L. Chiarotti, S. Scandolo, E. Tosatti. 1995-12-07. Atomic and electronic structure of ideal and reconstructed $α$-Sn (111) surface. https://doi.org/10.1103/physrevb.54.11769

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