A high-throughput search of antiferroelectric perovskites.*

Despite the perovskite family of compounds showing a plethora of polymorphs with rich ferroic behaviors, the quest for an antiferroelectric perovskite oxide with a simple displacive behavior remains fruitless (but for maybe PbZrO3). By means of first principles calculations, we carry out a high-throughput study of non-magnetic perovskites (ABO3), comparing their leading instabilities in their vibrational spectra and their known experimental polymorphs. Most remarkably, this search has allowed us to identify a family of perovskite-derivative compounds that display a rich variety of polar and non-polar polymorphs and seem promising candidates for antiferroelectric behavior.