Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19292
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dc.contributor.authorStashans, A.es_ES
dc.contributor.authorVidal, G.es_ES
dc.date.accessioned2017-06-16T22:03:18Z-
dc.date.available2007-10-16es_ES
dc.date.available2017-06-16T22:03:18Z-
dc.date.issued2008-04-01es_ES
dc.date.submitted29/11/2007es_ES
dc.identifier10.1002/qua.21568es_ES
dc.identifier.isbn207608es_ES
dc.identifier.other10.1002/qua.21568es_ES
dc.identifier.urihttp://dspace.utpl.edu.ec/handle/123456789/19292-
dc.description.abstractStructural and electronic effects produced by a P impurity in the cubic and tetragonal BaTiO3 lattices are investigated using a simple quantum chemical computer code based on the Hartree-Fock methodology. The obtained atomic displacements due to the defect present in otherwise pure crystal are mainly toward the impurity atom, thus reducing the interatomic distances within the defective region. It is also found that the phosphor produces some redistribution of electron density from the defect-neighboring atoms toward the chemical bonds thus diminishing the charges on atoms. We also observe a local energy level in the band-gap of material being composed mainly of P 3s atomic orbital. The level finds itself close to the top of the upper valence band, in no case contributing into the n-type conductivity in BaTiO3. © 2007 Wiley Periodicals, Inc.es_ES
dc.languageIngléses_ES
dc.subjectBaTiO 3es_ES
dc.titleA quantum-chemical study of phosphor impurity in BaTiO3 crystales_ES
dc.typeArticlees_ES
dc.publisherInternational Journal of Quantum Chemistryes_ES
Appears in Collections:Artículos de revistas Científicas

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