Keywords: PZT crystals, Al-doping, electronic structure, lattice distortion, electric conductivity, hole polarons, quantum chemical modelling, lead zirconate titanate crystal, aluminium impurity doping, nanotechnology
Quantum chemical modelling of Al-doped PZT crystals
Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.