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arXiv · 0805.3393

Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

Xifan Wu·Massimiliano Stengel·Karin M. Rabe·David Vanderbilt
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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 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 SrTiO$_3$, CaTiO$_3$, and BaTiO$_3$ layers.

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Xifan Wu, Massimiliano Stengel, Karin M. Rabe, David Vanderbilt. 2008-05-22. Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences. https://doi.org/10.1103/physrevlett.101.087601

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