Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

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.

5 pages, 4 figures, 2 tables

References in corpus (3)

• Predicting polarization enhancement in multicomponent ferroelectric superlattices
• Wannier-based definition of layer polarizations in perovskite superlattices
• First-Principles Calculations at Constant Polarization

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