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 CaTiO3(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 BiFeO3(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.
Bibliographical noteFunding Information:
This work was supported by National Science Foundation through Grants No. DMR-2053195 (X. W.). H. W. was partially supported as part of the Center for the Computational Design of Functional Layered Materials, Department of Energy, Office of Science, Basic Energy Sciences, under Grant No. DE-SC0012575. T. L. acknowledges funding support from under Grant Agreement No. 1921629. Q. A. was supported by the American Chemical Society Petroleum Research Fund (PRF No. 58754-DNI6). The computational work used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231.
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