Strain-induced isosymmetric ferri-to-ferroelectric transition with large piezoelectricity

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We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in A-site ordered LaScO₃/BiScO₃ and LaInO₃/BiInO₃ superlattices. Such a previously unreported ferroic transition is driven by the easy switching of cation displacements without changing the overall polarization direction or crystallographic symmetry. Epitaxial strains less than 2% are predicted to be sufficient to transverse the phase boundary, across which we capture a 5X increase in electric polarization. In a fashion similar to classic Pb-based perovskite ceramics with a morphotropic phase boundary (MPB), we predict a large electromechanical response up to 131 pC/N in the vicinity of FiE-FE phase boundary. We propose this transition as alternative ferroic transition to obtain large piezoelectricity, with the additional advantage of operating under extreme conditions in benign chemistries and without chemical disorder.