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

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

^*Corresponding author for this work

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

16 Scopus citations

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.

Original language	English (US)
Article number	085407
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	86
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.86.085407
State	Published - Aug 3 2012
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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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.",

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

AU - Tateyama, Yoshitaka

AU - De Vita, Alessandro

AU - Traversa, Enrico

PY - 2012/8/3

Y1 - 2012/8/3

N2 - 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.

AB - 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.

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

Abstract

ASJC Scopus subject areas

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