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

Abstract: We identify a first-order, isosymmetric transition between a ferrielectric (FiE) and ferroelectric (FE) state in $A$-site ordered LaScO${3}$/BiScO${3}$ and LaInO${3}$/BiInO${3}$ 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.