Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19276
Full metadata record
DC FieldValueLanguage
dc.contributor.authorRivera Escobar, R.es_ES
dc.contributor.authorStashans, A.es_ES
dc.date.accessioned2017-06-16T22:03:16Z-
dc.date.available2008-08-21es_ES
dc.date.available2017-06-16T22:03:16Z-
dc.date.issued2008-10-01es_ES
dc.date.submitted30/09/2008es_ES
dc.identifier10.1088/0031-8949/78/04/045601es_ES
dc.identifier.isbn318949es_ES
dc.identifier.other10.1088/0031-8949/78/04/045601es_ES
dc.identifier.urihttp://dspace.utpl.edu.ec/handle/123456789/19276-
dc.description.abstractA study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical method developed for crystals and a periodic supercell model. One of the Zr atoms was replaced by an Nb atom in the supercell consisting of 80 atoms. The obtained geometry optimization for the defective region points to defect-outward atomic movements, which are accompanied by some reduction of atomic charges. It is observed that an extra electron imposed by the Nb impurity is transferred to the conduction band of the material and contributes to the n-type electrical conductivity, explaining indirectly some of the experimental observations. © 2008 The Royal Swedish Academy of Sciences.es_ES
dc.languageIngléses_ES
dc.subjectpbzro3es_ES
dc.subjecthartreees_ES
dc.subjectfock methodes_ES
dc.subjectnb impurityes_ES
dc.titleEffects of Nb impurity on orthorhombic PbZrO3 crystalses_ES
dc.typeArticlees_ES
dc.publisherPhysica Scriptaes_ES
Appears in Collections:Artículos de revistas Científicas

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.