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Interlayer Cation Exchange Stabilizes Polar Perovskite Surfaces
Author(s) -
DeaconSmith Daniel E. E.,
Scanlon David O.,
Catlow C. Richard A.,
Sokol Alexey A.,
Woodley Scott M.
Publication year - 2014
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201401858
Subject(s) - perovskite (structure) , polar , materials science , metal , surface (topology) , chemical physics , charge (physics) , surface charge , inorganic chemistry , nanotechnology , crystallography , chemistry , geometry , metallurgy , physics , astronomy , mathematics , quantum mechanics
Global optimization is used to study the structure of the polar KTaO 3 (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.