While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO3(CTO)structure, limiting the scope of their applications. Based on effective Hamiltonian model as well as first-principles calculations, we propose a general thin-film design method to stabilize the functional BiFeO3(BFO)-type structure, which is a common metastable structure in widespread CaTiO3-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.
@article{arxiv.2204.00758,
title = {Convert widespread paraelectric perovskite to ferroelectrics},
author = {Hongwei Wang and Fujie Tang and Massimiliano Stengel and Hongjun Xiang and Qi An and Tony Low and Xifan Wu},
journal= {arXiv preprint arXiv:2204.00758},
year = {2022}
}