Structural properties of PbTiO3 and PbZrxTi1-xO3: A quantum-chemical study

Arvids Stashans, Cesar Zambrano, Alfredo Sanchez, Luis Miguel Procel

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

27 Citas (Scopus)


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 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.

Idioma originalInglés
Páginas (desde-hasta)145-151
Número de páginas7
PublicaciónInternational Journal of Quantum Chemistry
EstadoPublicada - 20 mar. 2002


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