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Interlayer cation exchange stabilizes polar perovskite surfaces.

Deacon-Smith, DE; Scanlon, DO; Catlow, CR; Sokol, AA; Woodley, SM; (2014) Interlayer cation exchange stabilizes polar perovskite surfaces. Adv Mater , 26 (42) 7252 - 7256. 10.1002/adma.201401858. Green open access

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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.

Type: Article
Title: Interlayer cation exchange stabilizes polar perovskite surfaces.
Location: Germany
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/adma.201401858
Publisher version: http://dx.doi.org/10.1002/adma.201401858
Language: English
Additional information: © 2014 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Keywords: global optimization, polar surfaces, potassium tantalate, structure predictions, surface reconstruction
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1447689
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