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

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


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
Issue number7
StatePublished - Feb 14 2017

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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