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

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:02:28Z	-
dc.date.available	2017-06-16T22:02:28Z	-
dc.date.issued	2007-04-15	es_ES
dc.identifier	10.1016/j.physb.2006.11.026	es_ES
dc.identifier.isbn	9214526	es_ES
dc.identifier.other	10.1016/j.physb.2006.11.026	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18852	-
dc.description.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.	es_ES
dc.subject	Electronic and structural property	es_ES
dc.title	A quantum mechanical study of La-doped Pb(Zr,Ti)O3	es_ES
dc.type	Article	es_ES
dc.publisher	Physica B: Condensed Matter	es_ES
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