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.
Keywords: global optimization; polar surfaces; potassium tantalate; structure predictions; surface reconstruction.
© 2014 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.