Prediction of high-strain polar phases in antiferroelectric PbZrO_3 from a multiscale approach

摘要

PbZrO_3 is regarded as the first antiferroelectric and currently is under intense reexamination. We propose a multiscale approach that combines classical and first-principles density functional theory based simulations to explore polar phases in this material. Application of this approach to PbZrO_3 predicts three polar phases, none of which is the common R3c. The lowest-energy polar phase Cc is metastable at 0 K but can be stabilized by application of electric field. Its structural and polarization response to the electric field is in good agreement with experimental data from the literature. The other two phases are Ima2 and 14cm of orthorhombic and tetragonal symmetry, respectively, and predicted to stabilize at finite temperatures and under application of larger electric fields. These two phases exhibit very large strain which is of technological significance.