A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19213

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Serrano, S.	es_ES
dc.contributor.author	Medina, P.	es_ES
dc.date.accessioned	2017-06-16T22:03:09Z	-
dc.date.available	2017-06-16T22:03:09Z	-
dc.date.issued	2006-05-31	es_ES
dc.date.submitted	31/05/2006	es_ES
dc.identifier	10.1016/j.physb.2005.12.257	es_ES
dc.identifier.isbn	9214526	es_ES
dc.identifier.other	10.1016/j.physb.2005.12.257	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19213	-
dc.description.abstract	Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results. © 2006 Elsevier B.V. All rights reserved.	es_ES
dc.language	Inglés	es_ES
dc.subject	Electronic structure	es_ES
dc.title	A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals	es_ES
dc.type	Article	es_ES
dc.publisher	Physica B: Condensed Matter	es_ES
Appears in Collections:	Artículos de revistas Científicas

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