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Published on: October 1, 2019
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
Xifan Wu1, Massimiliano Stengel, Karin M Rabe
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.
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