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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.

Abstract

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.

PMID:
18764661
[PubMed]
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