First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3
arXiv:1407.8405 · doi:10.1103/PhysRevB.90.220103
Abstract
We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations of the oxygen octahedra in the structure -- play in the transformation, as they select the observed anti-ferroelectric phase, among competing structural variants, via a cooperative trilinear coupling.
5 pages with 3 figures embedded. More information at http://departments.icmab.es/leem/jorge