Publication No.42



A. Stashans, C. Zambrano, A. Sánchez, L. M. Prócel. Structural 
properties of PbTiO3 and PbZrxTi1-xO3: a quantum-chemical study 
- Int. J. Quant. Chem., 2002, Vol. 87, p.  145-151. 

Abstract:
	We investigate the structural and electronic properties of 
a pure and Zr-doped PbTiO3 crystals. 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 (LUC) 
model adopted within the so-called intermediate neglect of differential 
overlap (INDO) approximation. The most stable defect configurations 
are predicted for different impurity concentrations. The obtained 
results are compared with another theoretical studies and a number of 
experimental measurements carried out on this technologically important 
perovskite-type crystal. 




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