Study of CeO2and its native defects by density functional theory with repulsive potential

Bolong Huang, Roland Gillen, John Robertson

Research output: Journal article publicationJournal articleAcademic researchpeer-review

85 Citations (Scopus)


We investigated the native point defects in CeO2by the density functional theory with repulsive potential (DFT+U) method and by use of a nonlinear core-corrected norm-conserving Ce pseudopotential. We find the neutral oxygen vacancy (VO0) in CeO2to have a very low formation energy of only 0.39 eV in the O-poor limit. It is a deep donor with negative U behavior, stable only in its neutral and doubly positive states. The anion Frenkel defect is found to be the lowest energy disorder defect, with a formation energy of only 2.08 eV/defect site. These low formation energies arise from the improved transferability of our Ce pseudopotential for its +3 and +4 valence states. The negative U behavior of VOleads to excellent photocatalytic behavior, while the low formation energy of the anion Frenkel defect leads to a superior oxygen storage-and-release capability.
Original languageEnglish
Pages (from-to)24248-24256
Number of pages9
JournalJournal of Physical Chemistry C
Issue number42
Publication statusPublished - 23 Oct 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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