title: Large polarization and dielectric response in epitaxial SrZrO3 films.
abstract: 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.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_mij@126.com scu_kuang@163.com.
authors.forename: Hao
authors.initials: H
authors.lastname: Tian
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_mij@126.com scu_kuang@163.com.
authors.forename: Ai-Jie
authors.initials: AJ
authors.lastname: Mao
authors.affiliation: Laboratory of Dielectric Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China.
authors.forename: Hong Jian
authors.initials: HJ
authors.lastname: Zhao
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_mij@126.com scu_kuang@163.com.
authors.forename: Yingqi
authors.initials: Y
authors.lastname: Cui
authors.affiliation: Laboratoire Aimé Cotton, CNRS, Université, Paris-Sud, ENS Cachan, Université Paris-Saclay, Orsay 91405, France.
authors.forename: Hui
authors.initials: H
authors.lastname: Li
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China. scu_mij@126.com scu_kuang@163.com.
authors.forename: Xiao-Yu
authors.initials: XY
authors.lastname: Kuang