Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

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.

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Veröffentlicht in:Advanced materials (Weinheim) 2014-11, Vol.26 (42), p.7252-7256
Hauptverfasser: Deacon-Smith, Daniel E. E., Scanlon, David O., Catlow, C. Richard A., Sokol, Alexey A., Woodley, Scott M.
Format: Artikel
Sprache:eng
Schlagworte:
Cation exchanging
Cations
Charge
Communications
Exchange
global optimization
Interlayers
Metal oxides
Optimization
Perovskites
polar surfaces
potassium tantalate
structure predictions
surface reconstruction
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Beschreibung
Zusammenfassung: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.
ISSN:0935-9648
1521-4095
DOI:10.1002/adma.201401858