Structural properties of PbTiO 3 and PbZr x Ti 1− x O 3 : A quantum‐chemical study

We investigate the structural and electronic properties of pure and Zr‐doped PbTiO 3 crystals. The nature of atomic relaxation around the Zr impurity is studied through quantum‐chemical simulations based on the Hartree–Fock theory and a periodic large unit cell model adopted within the so‐called intermediate neglect of differential overlap approximation. The most stable defect configurations are predicted for different impurity concentrations. The results obtained are compared with those from other theoretical studies and a number of experimental measurements carried out on this technologically important perovskite‐type crystal. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001