Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions

Lead zirconate titanate Pb(Zr_xTi_1−x)O₃ solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.