Ab initio investigation of defect formation at ZrO₂-CeO₂ interfaces

Publisher:
American Physical Society
Publication Type:
Journal Article
Citation:
Physical review B: Condensed matter and materials physics, 2012, 86 (8)
Issue Date:
2012-08-03
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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. © 2012 American Physical Society.
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