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Phys Rev Lett. 2008 Aug 22;101(8):087601. Epub 2008 Aug 18.

Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences.

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  • 1Chemistry Department, Princeton University, Princeton, New Jersey 08544-0001, USA.


We carry out first-principles calculations of the nonlinear dielectric response of short-period ferroelectric superlattices. We compute and store not only the total polarization, but also the Wannier-based polarizations of individual atomic layers, as a function of the electric displacement field, and use this information to construct a model capable of predicting the nonlinear dielectric response of an arbitrary superlattice sequence. We demonstrate the successful application of our approach to superlattices composed of SrTiO3, CaTiO3, and BaTiO3 layers.

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