First-principles study on the geometric and electronic structures and phase transition of PbZrl-xTixO3 solid solutions

摘要

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 (PbZr1-xTixO3 or PZT) as a function of Ti content for the whole range of 0 ≤ xTi ≤ 1.It can be found that,with the increase of the Ti content,the PbZr1-xTixO3 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 PbZr1-xTixO3 with the increasing content of Ti.