Ab initio investigation of defect formation at ZrO 2-CeO 2 interfaces

Marco Fronzi*, Silvia Cereda, Yoshitaka Tateyama, Alessandro De Vita, Enrico Traversa

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


The structural and electronic properties of low index (100) and (111) ZrO 2-CeO 2 interfaces are analyzed on the basis of density functional theory calculations. The formation energy and relative stability of substitutional defects, oxygen vacancies, and vacancy-dopant complexes are investigated for the (100) orientation. By comparing these results with the ones obtained in bulk structures, we provide a possible explanation for the higher experimental ionic conductivity measured at the interface.

Original languageEnglish (US)
Article number085407
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - Aug 3 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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