Ab initio investigation of defect formation at ZrO <inf>2</inf>-CeO <inf>2</inf> interfaces

Publication Type:
Journal Article
Physical Review B - Condensed Matter and Materials Physics, 2012, 86 (8)
Issue Date:
Full metadata record
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.
Please use this identifier to cite or link to this item: