Title: Quantum chemical modelling of Al-doped PZT crystals

Authors: Sheyla Serrano, Alberto Celi, Arvids Stashans

Addresses: Centro de Investigacion en Fisica de Materia Condensada, Corporacion de Fisica Fundamental y Aplicada, Bartolome Davila No. 200 y Pedro Valverde, Quito, Ecuador; Escuela de Ingenierias, Universidad Politecnica Salesiana, Campus Sur, Rumichaca sƿn y Moran Valverde, Apartado 17-12-536, Quito, Ecuador. ' Departamento de Fisica, Escuela Politecnica Nacional, Apartado 17-01-2759, Quito, Ecuador. ' Laboratorio de Fisica, Escuela de Electronica y Telecomunicaciones, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

Abstract: Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

Keywords: PZT crystals; Al-doping; electronic structure; lattice distortion; electric conductivity; hole polarons; quantum chemical modelling; lead zirconate titanate crystal; aluminium impurity doping; nanotechnology.

DOI: 10.1504/IJNT.2006.011176

International Journal of Nanotechnology, 2006 Vol.3 No.4, pp.517 - 526

Published online: 20 Oct 2006 *

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