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Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces

DOI: 10.1002/adma.201401858 DOI Help

Authors: Daniel E. E. Deacon-smith (University College London) , David O. Scanlon (University College London; Diamond Light Source) , C. Richard A. Catlow (University College London) , Alexey A. Sokol (University College London) , Scott M. Woodley (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Advanced Materials , VOL 26 (42) , PAGES 7252 - 7256

State: Published (Approved)
Published: November 2014

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.

Journal Keywords: Potassium tantalate; surface reconstruction; polar surfaces; structure predictions; global optimization

Subject Areas: Materials


Technical Areas: