Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

Daniel E.E. Deacon-Smith; David O. Scanlon; C. Richard A. Catlow; Alexey A. Sokol; Scott M. Woodley

doi:10.1002/adma.201401858

Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

Daniel E.E. Deacon-Smith, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol, Scott M. Woodley^*

^*Corresponding author for this work

Chemistry

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

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.

Original language	English
Pages (from-to)	7252-7256
Number of pages	5
Journal	Advanced Materials
Volume	26
Issue number	42
DOIs	https://doi.org/10.1002/adma.201401858
Publication status	Published - 1 Nov 2014

Bibliographical note

Funding Information:
D.E.E.D.-S. thanks the UCL IMPACT scheme and the UCL Chemistry M3S Engineering Doctorate for the provision of a Ph.D. studentship. D.O.S. is grateful to the Ramsay Memorial Trust and University College London for the provision of a Ramsay Fellowship, and S.M.W. is grateful for EPSRC support (EP/I03014X) to further develop the KLMC software. Via our membership of the UK''s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the UK''s national high-performance computing service, which is funded by the Offi ce of Science and Technology through EPSRC''s High End Computing Programme. The authors thank A. J. Logsdail and P. D. C. King for many illuminating discussions.

Publisher Copyright:
© 2014 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords

global optimization
polar surfaces
potassium tantalate
structure predictions
surface reconstruction

ASJC Scopus subject areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

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10.1002/adma.201401858

Cite this

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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.",

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note = "Funding Information: D.E.E.D.-S. thanks the UCL IMPACT scheme and the UCL Chemistry M3S Engineering Doctorate for the provision of a Ph.D. studentship. D.O.S. is grateful to the Ramsay Memorial Trust and University College London for the provision of a Ramsay Fellowship, and S.M.W. is grateful for EPSRC support (EP/I03014X) to further develop the KLMC software. Via our membership of the UK''s HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the UK''s national high-performance computing service, which is funded by the Offi ce of Science and Technology through EPSRC''s High End Computing Programme. The authors thank A. J. Logsdail and P. D. C. King for many illuminating discussions. Publisher Copyright: {\textcopyright} 2014 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.",

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AU - Sokol, Alexey A.

AU - Woodley, Scott M.

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Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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