Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences.
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.
Wu
Xifan
X
Chemistry Department, Princeton University, Princeton, New Jersey 08544-0001, USA.
Stengel
Massimiliano
M
Rabe
Karin M
KM
Vanderbilt
David
D