First-principles prediction of clamping-enhanced electromechanical responses in known and novel antiferroelectrics

Substrate clamping is known to suppress electromechanical responses in thin-film ferroelectrics, which poses a significant challenge for the miniaturization of piezoelectric devices. However, recent experimental and theoretical work has shown that substrate clamping can unexpectedly enhance out-of-plane strains in the thin-film antiferroelectrics PbZrO3 and PbHfO3. Here we use density functional theory calculations to demonstrate that this enhancement is achievable in a wide variety of antiferroelectrics (perovskite-structured and otherwise) with the appropriate epitaxial orientation. From a selection of antiferroelectric candidates obtained from a high-throughput screening of the Materials Project database, we identify several materials with promising electromechanical responses.