Stress-driven reconstruction of an oxide surface: The anatase TiO2(001)-(1×4) surface

Michele Lazzeri, Annabella Selloni

Research output: Contribution to journalArticle

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Abstract

The recently discovered (1×4) reconstruction of the stoichiometric anatase TiO2(001) surface is studied via first principles density functional calculations. We propose a new structural model for this reconstruction, which is energetically much more favorable than all the other available models, including the unreconstructed (1×1) surface. In this model, rows of TiO3 species periodically replace rows of surface bridging oxygens of the (1×1) surface, thus leading to a relief of the large surface tensile stress present on that surface. The corresponding empty-state charge density distribution correctly describes the experimental scanning tunneling microscopy images.

Original languageEnglish (US)
Pages (from-to)266105-1-266105-4
JournalPhysical review letters
Volume87
Issue number26
DOIs
StatePublished - Dec 24 2001

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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