Geometric structure of anatase Ti O 2 ( 101 ) - Archive ouverte HAL
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2017

Geometric structure of anatase Ti O 2 ( 101 )

Résumé

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 A ̊ . 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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hal-01469021 , version 1 (22-02-2017)

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Jon P. W. Treacy, Hadeel Hussain, Xavier Torrelles, David C. Grinter, Gregory Cabailh, et al.. Geometric structure of anatase Ti O 2 ( 101 ). Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95 (7), pp.075416. ⟨10.1103/PhysRevB.95.075416⟩. ⟨hal-01469021⟩
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