Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications

Hui-Ying Li*, Hai-Feng Wang, Xue-Qing Gong, Yang-Long Guo, Yun Guo, Guanzhong Lu, P. Hu

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

Density-functional theory calculations have been carried out to systematically study single surface oxygen vacancies on CeO2(111). It is surprisingly found that multiple structures with the two excess electrons localized at different positions can exist. We show that the origin of the multiconfigurations of 4f electrons is a result of geometric relaxation on the surface and strong localization characteristic of 4f electrons in ceria. The importance of 4f electron structures is also presented and discussed. These results may possess implications for our understanding of materials with f electrons.

Original languageEnglish
Article number193401
Number of pages4
JournalPhysical Review B (Condensed Matter)
Volume79
Issue number19
DOIs
Publication statusPublished - May 2009

Keywords

  • cerium compounds
  • density functional theory
  • localised states
  • surface states
  • vacancies (crystal)
  • SURFACE OXYGEN-ATOMS
  • LOW-INDEX SURFACES
  • MICROSCOPIC OBSERVATIONS
  • CERIA SURFACES
  • OXIDATION
  • OXIDE
  • BEHAVIOR

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