Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices

Junkai Deng, Alex Zunger, Zhe Liu

Research output: Contribution to journalArticleResearchpeer-review

6 Citations (Scopus)


In this Rapid Communication, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric PbTiO3/SrTiO3 system. Via exploring a configuration space including over 3 × 106 candidates, two special cation ordered configurations—either perfect or mixed 1/1 (011) superlattice—are identified with the mostly enhanced ferroelectric polarization by up to about 95% in comparison with the (001) superlattice.We find that the exotic couplings between the antiferrodistortive (AFD) and ferroelectric (FE) modes (e.g., AFDx-FEz and AFDxy-FEz), which is absent from the PTO and STO, as the origin for the best polarization property of the two superlattices. This understanding should provide fresh ideas to design multifunctional perovskite heterostructures.
Original languageEnglish
Pages (from-to)1 - 5
Number of pages5
JournalPhysical Review B
Issue number8
Publication statusPublished - 2015

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