Structural properties of PbTiO<inf>3</inf> and PbZr<inf>x</inf>Ti<inf>1-x</inf>O<inf>3</inf>: A quantum-chemical study

Abstract:

We investigate the structural and electronic properties of pure and Zr-doped PbTiO3 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 pbkp_redicted 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.

Año de publicación:

2002

Keywords:

• Impurity-doping
• PbZrTiO 3
• PbTiO 3
• LUC
• Structural and electronic properties

Fuente:

scopus