Ab initio investigation of defect formation at ZrO2-CeO2 interfaces

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

doi:10.1103/PhysRevB.86.085407

Ab initio investigation of defect formation at ZrO2-CeO2 interfaces

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

Physics

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

The structural and electronic properties of low index (100) and (111) ZrO2-CeO2 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 language	English
Article number	085407
Pages (from-to)	-
Number of pages	5
Journal	Physical Review B (Condensed Matter and Materials Physics)
Volume	86
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.86.085407
Publication status	Published - 3 Aug 2012

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10.1103/PhysRevB.86.085407

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title = "Ab initio investigation of defect formation at ZrO2-CeO2 interfaces",

abstract = "The structural and electronic properties of low index (100) and (111) ZrO2-CeO2 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.",

author = "Marco Fronzi and Silvia Cereda and Yoshitaka Tateyama and {De Vita}, Alessandro and Enrico Traversa",

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AU - Fronzi, Marco

AU - Cereda, Silvia

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AU - De Vita, Alessandro

AU - Traversa, Enrico

PY - 2012/8/3

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N2 - The structural and electronic properties of low index (100) and (111) ZrO2-CeO2 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.

AB - The structural and electronic properties of low index (100) and (111) ZrO2-CeO2 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.

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DO - 10.1103/PhysRevB.86.085407

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Ab initio investigation of defect formation at ZrO2-CeO2 interfaces

Abstract

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