1306.1839 (Qibin Zhou et al.)

Hybrid Improper Ferroelectricity in Simple Perovskites from
First-Principles    [PDF]

Qibin Zhou, Karin M. Rabe

We performed first principles calculations for epitaxially strained orthorhombic CaTiO$_3$. The computational results reveal the existence of a metastable ferroelectric phase at compressive strain with unexpected in-plane polarization. Symmetry analysis indicates that two distortion modes at the X point combine to induce the polarization, leading to characterization as a hybrid improper ferroelectric. Our work demonstrates a mechanism for improper ferroelectricity in simple perovskites without the need for symmetry lowering by layering or cation ordering.

View original: http://arxiv.org/abs/1306.1839