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Title of Journal: J Electroceram

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Abbravation: Journal of Electroceramics

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Springer US

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DOI

10.1016/0013-4694(74)90122-9

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1573-8663

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Latticestrain effect on oxygen vacancy formation

Authors: Kiyong Ahn YongChae Chung Kyung Joong Yoon JiWon Son ByungKook Kim HaeWeon Lee JongHo Lee
Publish Date: 2013/07/20
Volume: 32, Issue: 1, Pages: 72-77
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Abstract

By firstprinciples calculations using the projectoraugmentedwave PAW method the oxygen vacancy formation energy of gadoliniumdoped ceria GDC is calculated as a function of lattice strain comprising the range from compressive −15  to dilative 15  strain Employing the generalized gradient approximation GGA for the exchange correlation potential and including the strong onsite Coulombic repulsion U the calculations are performed within the GGA + U formalism For simplicity of interpretation all calculations are carried out based on the assumption that structural relaxation in GDC occurred under isotropic strain states According to the calculation of the energetics of vacancy formation the formation energy shows the lowest value at dilative strain conditions where the lattice structure is in the loosest state Furthermore the generated oxygen vacancy has a preferred migration path that is mainly controlled by the neighboring cation configuration

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