title: Interlayer cation exchange stabilizes polar perovskite surfaces.
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.
authors.affiliation: University College London, Kathleen Lonsdale Materials Chemistry, 20 Gordon Street, London, WC1H 0AJ, UK.
authors.forename: Daniel E E
authors.initials: DE
authors.lastname: Deacon-Smith
authors.forename: David O
authors.initials: DO
authors.lastname: Scanlon
authors.forename: C Richard A
authors.initials: CR
authors.lastname: Catlow
authors.forename: Alexey A
authors.initials: AA
authors.lastname: Sokol
authors.forename: Scott M
authors.initials: SM
authors.lastname: Woodley
keywords: global optimization; polar surfaces; potassium tantalate; structure predictions; surface reconstruction