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Y.F. Zhukovskii, E. A. Kotomin, S. Piskunov, D.E. Ellis

A Comparative ab initio Study of Bulk and Surface Oxygen Vacancies in PbTiO 3 , PbZrO 3 and SrTiO 3 Perovskites. Y.F. Zhukovskii, E. A. Kotomin, S. Piskunov, D.E. Ellis.

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Y.F. Zhukovskii, E. A. Kotomin, S. Piskunov, D.E. Ellis

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  1. A Comparative ab initio Study of Bulk and Surface Oxygen Vacancies in PbTiO3, PbZrO3 and SrTiO3 Perovskites. Y.F. Zhukovskii, E. A. Kotomin, S. Piskunov, D.E. Ellis The performance of oxygen-based perovskites as ferroelectric materials, piezoelectric actuators, sonar devices, charge storage elements, radiation and gas detectors and as substrate for growth of exotic multilayers depends essentially upon control of their chemical composition, with oxygen vacancy content being a critical parameter. First principles Density Functional methods are used to explore the response to internal vacancies and surface defects for lead- and strontium-based ABO3 materials. The chemical and structural response of Pb- versus Sr-based compounds is strikingly different; this knowledge will help in design of bi- and multilayer ‘smart materials’. Fraction of 3´3 four-layer slab for a cubic ABO3(001) surface relaxed around oxygen vacancy (F center). International collaborators: Eugene A. Kotomin, Yuri F. Zhukovskii, and Sergej Piskunov, Institute of Solid State Physics, Riga, Latvia,

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