Convert widespread paraelectric perovskite to ferroelectrics (2204.00758v1)

Abstract: 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 CaTiO$_3$(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 BiFeO$_3$(BFO)-type structure, which is a common metastable structure in widespread CaTiO$_3$-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.