Publication No.65



A. Sánchez, C. Zambrano, L. M. Prócel, A. Stashans. Structural 
and electronic properties of PZT - SPIE Proceedings, 2003, 
Vol. 5122, p. 310-316.

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.




Back to the main page of our research centre