Dependence of local atomic structure on piezoelectric properties of PbZr1−xTixO3 materials

Lead zirconate titanate (PZT, [Formula: see text]) is a piezoelectric ceramic which can be used for several applications such as actuators, sensors, and microelectronic devices. Depending on its composition, PZT can exhibit rhombohedral, orthorhombic (tetragonal) phases, with the piezoelectric charge constant ([Formula: see text]) key to evaluating its piezoelectric properties. In this study, ([Formula: see text]) was calculated using density functional perturbation theory (DFPT) based on first-principles methods. First, we reveal that the rhombohedral structure is stable for Zr-rich compositions. Second, extending the study to [Formula: see text] and [Formula: see text] (PSZT), we evaluated the values of [Formula: see text] both theoretically and experimentally to investigate how they are affected by doping. The microscopic movements of individual atoms within the optimized crystal were analyzed to investigate the correlations between the structural characteristics and [Formula: see text]. The results show that the relative positions of Ti and Zr (B-site) atoms and the quadratic elongation in the PZT octahedron depend strongly on the piezoelectric charge constant [Formula: see text], which itself depends on the Ti content. The local atomic structural parameters described in this study can be used as a descriptor for the high-throughput screening of PZT materials.