A quantum mechanical study of La-doped Pb(Zr,Ti)O3

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/18852

Title:	A quantum mechanical study of La-doped Pb(Zr,Ti)O3
Authors:	Stashans, A.
Keywords:	Electronic and structural property
metadata.dc.date.available:	2017-06-16T22:02:28Z
Issue Date:	15-Apr-2007
Publisher:	Physica B: Condensed Matter
Abstract:	Lanthanum-modified Pb(Zr,Ti)O3 (PZT) crystals have been investigated applying a quantum-mechanical approach based on the Hartree-Fock theory. A morphotropic phase boundary (MPB), PbZr0.53Ti0.47O3, of the crystal was considered throughout the study. The obtained results show the outward atomic displacements with respect to the La impurity within the defective region and also the increase of covalent nature in the chemical bonding of the material. These outcomes are discussed and analyzed in light of the available experimental data. The occurrence of Jahn-Teller self-trapped electron polarons is predicted in the present report. © 2006 Elsevier B.V. All rights reserved.
metadata.dc.identifier.other:	10.1016/j.physb.2006.11.026
URI:	http://dspace.utpl.edu.ec/handle/123456789/18852
ISBN:	9214526
Other Identifiers:	10.1016/j.physb.2006.11.026
Other Identifiers:	10.1016/j.physb.2006.11.026
metadata.dc.type:	Article
Appears in Collections:	Artículos de revistas Científicas

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