期刊
PHYSICAL REVIEW LETTERS
卷 101, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.087601
关键词
-
资金
- ONR [N0001405- 1-0054, N0014-00-1-0261]
- ARO-MURI [W91NF-07-1-0410]
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.
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