Local Structure of PZT

摘要

We have studied large supercells of PZT with different cation orderings and compositions using ab initio calculations. Despite the different macroscopic properties, we find similar structural motifs for all three phases. Our study shows that the polarization of PZT is mostly due to the displacement of the Pb cations, and that their displacements are sensitive to both the cation ordering and the overall macroscopic polarization of the material. This dual sensitivity drives the compositional phase transitions of PZT.