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

Fronzi, M; Cereda, S; Tateyama, Y; De Vita, A; Traversa, E

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

Fronzi, M

Cereda, S Tateyama, Y De Vita, A Traversa, E

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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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Field	Value	Language
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216	en_US
dc.contributor.author	Cereda, S	en_US
dc.contributor.author	Tateyama, Y	en_US
dc.contributor.author	De Vita, A	en_US
dc.contributor.author	Traversa, E	en_US
dc.date.issued	2012-08-03	en_US
dc.identifier.citation	Physical Review B - Condensed Matter and Materials Physics, 2012, 86 (8)	en_US
dc.identifier.issn	1098-0121	en_US
dc.identifier.uri	http://hdl.handle.net/10453/115159
dc.description.abstract	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.	en_US
dc.relation.ispartof	Physical Review B - Condensed Matter and Materials Physics	en_US
dc.relation.isbasedon	10.1103/PhysRevB.86.085407	en_US
dc.subject.classification	Fluids & Plasmas	en_US
dc.title	Ab initio investigation of defect formation at ZrO <inf>2</inf>-CeO <inf>2</inf> interfaces	en_US
dc.type	Journal Article
utslib.citation.volume	8	en_US
utslib.citation.volume	86	en_US
utslib.for	0204 Condensed Matter Physics	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	8	en_US
pubs.publication-status	Published	en_US
pubs.volume	86	en_US

Abstract:

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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http://hdl.handle.net/10453/115159