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

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

研究成果: Article査読

15 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号085407
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
86
8
DOI
出版ステータスPublished - 2012 8 3
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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