A high-throughput search of antiferroelectric perovskites.
ORAL
Abstract
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.
–
Presenters
-
Hugo Aramberri
Luxembourg Inst of Science and Technology, Physics and Astronomy, California State University, Northridge, Department of Physics and Astronomy, California State University, Northridge
Authors
-
Hugo Aramberri
Luxembourg Inst of Science and Technology, Physics and Astronomy, California State University, Northridge, Department of Physics and Astronomy, California State University, Northridge
-
Jorge Iniguez
Materials Research and Technology Department, Luxembourg Institute of Science and Technology (LIST), 5 avenue des Hauts-Fourneaux, L-4362 Esch/Alzette, Luxemburg, Luxembourg Inst of Science and Technology; University of Luxembourg