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Interlayer cation exchange stabilizes polar perovskite surfaces.

ABSTRACT: Global optimization is used to study the structure of the polar KTaO3 (001) surface. It is found that cation exchange near the surface leads to the most stable structure. This mechanism is likely to be general to metal oxides containing cations of differing charge.

SUBMITTER: Deacon-Smith DE 

PROVIDER: S-EPMC4241033 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Interlayer cation exchange stabilizes polar perovskite surfaces.

Deacon-Smith Daniel E E DE   Scanlon David O DO   Catlow C Richard A CR   Sokol Alexey A AA   Woodley Scott M SM  

Advanced materials (Deerfield Beach, Fla.) 20140905 42

Global optimization is used to study the structure of the polar KTaO3 (001) surface. It is found that cation exchange near the surface leads to the most stable structure. This mechanism is likely to be general to metal oxides containing cations of differing charge. ...[more]

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