Effects of Nb impurity on orthorhombic PbZrO3 crystals

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19276

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DC Field	Value	Language
dc.contributor.author	Rivera Escobar, R.	es_ES
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:03:16Z	-
dc.date.available	2008-08-21	es_ES
dc.date.available	2017-06-16T22:03:16Z	-
dc.date.issued	2008-10-01	es_ES
dc.date.submitted	30/09/2008	es_ES
dc.identifier	10.1088/0031-8949/78/04/045601	es_ES
dc.identifier.isbn	318949	es_ES
dc.identifier.other	10.1088/0031-8949/78/04/045601	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19276	-
dc.description.abstract	A 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.language	Inglés	es_ES
dc.subject	pbzro3	es_ES
dc.subject	hartree	es_ES
dc.subject	fock method	es_ES
dc.subject	nb impurity	es_ES
dc.title	Effects of Nb impurity on orthorhombic PbZrO3 crystals	es_ES
dc.type	Article	es_ES
dc.publisher	Physica Scripta	es_ES
Appears in Collections:	Artículos de revistas Científicas

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