Tian Hao, Mao Ai-Jie, Zhao Hong Jian, Cui Yingqi, Li Hui, Kuang Xiao-Yu
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Laboratory of Dielectric Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
Phys Chem Chem Phys. 2016 Mar 21;18(11):7680-7. doi: 10.1039/c5cp07881d.
First-principles calculations are performed to investigate the ferroelectric and dielectric properties of (001) epitaxial SrZrO3 thin films under misfit strain. A rich phase diagram is predicted. By condensing the polar instability, the ferroelectric Pmc21 and Ima2 phases can coexist under tensile strain (about 3.7%-5.2%/5.7%). Combining in-plane ferroelectric (FExy) and out-of-plane in-phase antiferrodistortive (IAFDz) modes, another new Pmc21 state (P > 56 μC cm(-2)) occurs with increase in the tensile strain. The paraelectric I4/mcm and ferroelectric P4mm phases emerge around -3.2%/-3.7% and -6.4%/-7.4% compressive strain, respectively. The former exhibits an intense out-of-plane dielectric response, while the latter possesses a rather large polarization (∼ 110 μC cm(-2)). The large polarization and dielectric response are discussed in relationship to strain-driven structural distortion.
进行第一性原理计算以研究失配应变下（001）外延SrZrO3薄膜的铁电和介电性质。预测了一个丰富的相图。通过凝聚极性不稳定性，铁电Pmc21相和Ima2相可以在拉伸应变（约3.7%-5.2%/5.7%）下共存。结合面内铁电（FExy）和面外同相反铁畸变（IAFDz）模式，随着拉伸应变的增加，出现了另一种新的Pmc21状态（P>56 μC cm(-2)）。顺电I4/mcm相和铁电P4mm相分别出现在约-3.2%/-3.7%和-6.4%/-7.4%的压缩应变附近。前者表现出强烈的面外介电响应，而后者具有相当大的极化（~110 μC cm(-2)）。讨论了大极化和介电响应与应变驱动结构畸变的关系。
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