Quantum chemical modelling of Al-doped PZT crystals

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19214

Title:	Quantum chemical modelling of Al-doped PZT crystals
Authors:	Serrano, S. Stashans, A. Celi, L.
Keywords:	Al-doping
metadata.dc.date.available:	2017-06-16T22:03:09Z
Issue Date:	1-Dec-2006
Publisher:	International Journal of Nanotechnology
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 PbZr 0.53Ti0.47O3 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. Copyright © 2006 Inderscience Enterprises Ltd.
metadata.dc.identifier.other:	10.1504/IJNT.2006.011176
URI:	http://dspace.utpl.edu.ec/handle/123456789/19214
ISBN:	14757435
Other Identifiers:	10.1504/IJNT.2006.011176
Other Identifiers:	10.1504/IJNT.2006.011176
metadata.dc.language:	Inglés
metadata.dc.type:	Article
Appears in Collections:	Artículos de revistas Científicas

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