Structural and Electronic Properties of PZT

Abstract:

The structural and electronic properties of Zr-doped PbTiO3 crystals are investigated. A quantum-chemical INDO method based on the Hartree-Fock theory is employed, along with a periodic large unit cell (LUC) model, as implemented into the computational program SYM-SYM. The most stable defect configurations found to be those that allow the maximum displacements of oxygen atoms - and the atomic relaxation around the Zr impurity are described for different impurity concentrations. Results are compared with those from various theoretical and experimental studies.

Año de publicación:

2002

Keywords:

• Zr doping
• Structural and electronic properties
• Lead titanate
• LUC

Fuente:

scopus