FIRST-PRINCIPLES STUDY OFSnO2(110)

I. Manassidis and M.J. Gillan
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I. Manassidis: Physics Department, Keele University, Staffordshire ST5 5BG, UK
M.J. Gillan: Physics Department, Keele University, Staffordshire ST5 5BG, UK

Surface Review and Letters (SRL), 1994, vol. 01, issue 04, 491-494

Abstract: Accurate first-principles calculations are used to study the relaxed stoichiometric and reducedSnO2(110)surfaces. The reliability of the calculations is supported by tests on the perfect crystal. Sizable atomic relaxations at both surfaces are found. Oxygen loss leaves electron density around surface Sn atoms, which can be regarded as being in theSn2+state. There are gap states for the reduced but not for the stoichiometric surface.

Date: 1994
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DOI: 10.1142/S0218625X94000503

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