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Phys. Rev. Lett. 101, 087601 (2008) [4 pages]Predicting Polarization and Nonlinear Dielectric Response of Arbitrary Perovskite Superlattice Sequences Received 22 May 2008; published 18 August 2008 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. ©2008 The American Physical Society REFERENCES (19)
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