title: Interplay of coupling between strain and rotation in ferroelectric SrZrO3/SrTiO3 superlattices.
abstract: The combination of oxygen octahedral rotation and epitaxial strain provides a unique opportunity to tune the ferroelectric properties of perovskite superlattices. Here, through first-principles calculations, we demonstrate that the oxygen octahedral rotation predominates the ground state and ferroelectric properties of SrZrO3/SrTiO3 superlattices. The predicted ground state combines the ferroelectric distortion and antiferrodistortive modes simultaneously. The structure-strain phase diagrams of the superlattices are calculated with and without octahedral rotations, which elucidate the interplay of coupling between epitaxial strain and octahedral rotation. It is found that the presence of octahedral rotation not only lowers the energy but also changes the sequence of phase transition from c-r-aa to c-r, in which the coupling of rotation and strain induces an out-of-plane polarization that transforms aa-phase into r-phase.
authors.affiliation: Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors.forename: Yajun
authors.initials: Y
authors.lastname: Zhang
authors.forename: M P K
authors.initials: MP
authors.lastname: Sahoo
authors.forename: Takahiro
authors.initials: T
authors.lastname: Shimada
authors.forename: Hongjian
authors.initials: H
authors.lastname: Zhao
authors.forename: Jie
authors.initials: J
authors.lastname: Wang
authors.forename: Takayuki
authors.initials: T
authors.lastname: Kitamura