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

doi:10.1103/PhysRevB.95.075416

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 journal › Article › peer-review

45 Scopus citations

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 language	English (US)
Article number	075416
Journal	Physical Review B
Volume	95
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.95.075416
State	Published - Feb 14 2017

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.95.075416

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title = "Geometric structure of anatase Ti O2(101)",

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 0.3{\AA}. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.",

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AU - Treacy, Jon P.W.

AU - Hussain, Hadeel

AU - Torrelles, Xavier

AU - Grinter, David C.

AU - Cabailh, Gregory

AU - Bikondoa, Oier

AU - Nicklin, Christopher

AU - Selcuk, Sencer

AU - Selloni, Annabella

AU - Lindsay, Robert

AU - Thornton, Geoff

PY - 2017/2/14

Y1 - 2017/2/14

N2 - 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.

AB - 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.

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Geometric structure of anatase Ti O2(101)

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