Convert Widespread Paraelectric Perovskite to Ferroelectrics
Hongwei Wang, Fujie Tang, Massimiliano Stengel, Hongjun Xiang, Qi An, Tony Low, Xifan Wu
Abstract
While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO_{3}(CTO) structure, limiting the scope of their applications. Based on the effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO_{3}(BFO)-type structure, which is a common metastable structure in widespread CTO-type perovskite oxides. It is found that the improper antiferroelectricity in CTO-type perovskite and ferroelectricity in BFO-type perovskite have distinct dependences on mechanical and electric boundary conditions, both of which involve oxygen octahedral rotation and tilt. The above difference can be used to stabilize the highly polar BFO-type structure in many CTO-type perovskite materials.