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

被引：5
|
作者：
Deng, Junkai [1 ]
Zunger, Alex [2 ]
Liu, Jefferson Zhe [3 ]
机构：
[1] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
[2] Univ Colorado, Boulder, CO 80309 USA
[3] Monash Univ, Dept Mech & Aerosp Engn, Clayton, Vic 3800, Australia
来源：
PHYSICAL REVIEW B | 2015年 / 91卷 / 08期
关键词：
D O I：
10.1103/PhysRevB.91.081301
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 x 10(6) 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., AFD(x)-FEz and AFD(xy)-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.
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页数：5
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