Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

Xifan Wu, Massimiliano Stengel, Karin M. Rabe, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

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.

Original languageEnglish (US)
Article number087601
JournalPhysical review letters
Volume101
Issue number8
DOIs
StatePublished - Aug 18 2008

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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