Journal
SOLID STATE COMMUNICATIONS
Volume 144, Issue 7-8, Pages 324-328Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2007.08.043
Keywords
surfaces and interfaces; titanium oxide; point defects
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Density functional theory and a projector-augmented wave method are applied to study defected TiO2(110) surface. Three types of a single oxygen vacancy created in surface and in subsurface layers are examined. The variation of the vacancy formation energy and the changes in structural and electronic properties of oxygen-deficient rutile surface are investigated as a function of the vacancy depth. We find that the formation of bridging and sub-bridging 0 vacancies in odd layers of the slab is favored over even layers. (c) 2007 Elsevier Ltd. All rights reserved.
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