Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

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

2008-05-22

arxiv.org/abs/0805.3393v1

Phys. Rev. Lett. 101, 087601 (2008)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures, 2 tables

Scientific paper

10.1103/PhysRevLett.101.087601

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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