Journal of Physics, Condensed Matter 2012-07-11

Polarization dependent chemistry of ferroelectric BaTiO3(001) domains.

Yanyu Mi, Gregory Geneste, Julien E Rault, Claire Mathieu, Alexandre Pancotti, Nicholas Barrett

Index: J. Phys. Condens. Matter 24(27) , 275901, (2012)

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Abstract

Recent works suggest that the surface chemistry, in particular the presence of oxygen vacancies, can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the depolarizing field. Here we show using density-functional theory that the presence of oxygen vacancies at the surface of BaTiO(3)(001) preferentially stabilizes an inward pointing, P-, polarization. Mirror electron microscopy measurements of the domain ordering confirm the theoretical results.