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26 April 2024 |
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Atomic and electronic structure of ideal and reconstructed $alpha$-Sn (111) surface | | Zhong-Yi Lu
; Guido L. Chiarotti
; S. Scandolo
; E. Tosatti (International School for Advanced Studies
; | | Date: |
7 Dec 1995 | | Subject: | cond-mat mtrl-th | | Affiliation: | International School for Advanced Studies (SISSA), Trieste, Italy | | Abstract: | 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 $2 imes 1 pi$-bonded chain reconstruction prevailing in the absence of adatoms, and a $c(4 imes 2)$ or $(2 imes 2)$ 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 $eta$-Sn-like metallic state of the surface turned out to be inconclusive. | | Source: | arXiv, cond-mat/9512052 | | Services: | Forum | Review | PDF | Favorites | |
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