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Title:Hybrid Density Functional Theory Description of Oxygen Vacancies in the CeO2 (110) and (100) Surfaces
Authors:Michael Nolan, 2010
Abstract: n ceria the formation of oxygen vacancies plays a key role. Density functional theory, corrected for on-site Coulomb interactions (DFT+U) provides a reasonable description of oxygen vacancies, but has issues with the U dependence. We present a hybrid HSE06 study of oxygen vacancies in the (110) and (100) ceria surfaces. We find (i) the oxygen vacancy formation energy is larger with hybrid DFT compared with DFT+U, (ii) localised Ce3+ ions form and (iii) the position of the Ce3+ gap state is in good agreement with experiment. Our results provide important information for assessing the reliability of the DFT+U approach
ICHEC Project:EMOIN: Engineering Metal Oxide Interfaces
Publication:Chemical Physics Letters
URL: http://dx.doi.org/10.1016/j.cplett.2010.09.016
Status: Accepted

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