A first-principles-based approach is developed and used to investigate Pb(Zr0.4Ti0.6)O₃ ultrathin films having different growth directions and subject to different boundary conditions. A wide variety of dipole patterns is found, including ferroelectric phases absent in the bulk and different periodic stripe nanodomains. Moreover, a large enhancement of dielectricity is found in ultrathin films exhibiting a growth direction that differs from a possible direction of the polarization in the corresponding bulk. A set of two general and simple rules is provided to analyze and understand all these features.
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Ponomareva et al. (2006) studied this question.
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