Geometric structure of anatase Ti O2(101)

Jon P.W. Treacy, Hadeel Hussain, Xavier Torrelles, David C. Grinter, Gregory Cabailh, Oier Bikondoa, Christopher Nicklin, Sencer Selcuk, Annabella Selloni, Robert Lindsay, Geoff Thornton

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Abstract

Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase TiO2. The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in the [101] direction of up to 0.3Å. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.

Original languageEnglish (US)
Article number075416
JournalPhysical Review B
Volume95
Issue number7
DOIs
StatePublished - Feb 14 2017

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Treacy, J. P. W., Hussain, H., Torrelles, X., Grinter, D. C., Cabailh, G., Bikondoa, O., Nicklin, C., Selcuk, S., Selloni, A., Lindsay, R., & Thornton, G. (2017). Geometric structure of anatase Ti O2(101). Physical Review B, 95(7), [075416]. https://doi.org/10.1103/PhysRevB.95.075416