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Surface relaxation of the (110) face of rutile SnO2

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)103-109
Number of pages7
JournalSurcface Science
Volume420
Issue number1
DOIs
Publication statusPublished - 11 Jan 1999
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

Surface relaxation of the stoichiometric and reduced SnO2 (110) surfaces is studied with first-principles calculations. Calculations are carried out with two different self-consistent ab initio LDA methods, which lead to similar results. The most prominent feature in the relaxation is that the surface layer oxygens of the reduced surface move outwards about 0.4Å with respect to the surface tin atoms. The stoichiometric (oxidized) surface is stabilized by the "bridging" oxygen atoms, and therefore, relaxes less. The valence band density-of-states is similar at both surfaces, except that removing bridging oxygens leaves behind electrons that occupy gap states formed at the reduced tin atoms.

Keywords

  • Density functional calculations, Semiconducting surfaces, Single crystal surfaces, Surface relaxation and reconstruction, Tin oxides