First-principles study on the geometric and electronic structures andphase transition of PbZr_1-xTi_xO₃ solid solutions

With first-principles virtual-crystal approximation calculations, we systematically investigate the geometric and electronic structures as well as the phase transition of lead zirconate titanate (PbZr_1-xTi_xO₃ or PZT) as a function of Ti content for the whole range of 0 ≤ x_Ti≤ 1. It can be found that, with the increase of the Ti content, the PbZr_1-xTi_xO₃ solid solutions undergo a rhombohedral-to-tetragonal phase transition, which is consistent with the experimental results. In addition, we also show the evolution in geometric and electronic structures of rhombohedral and tetragonal PbZr_1-xTi_xO₃ with the increasing content of Ti.