Iron impurity in zircon by DFT computations

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/19177

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:03:05Z	-
dc.date.available	2017-06-16T22:03:05Z	-
dc.date.issued	2013-08-10	es_ES
dc.date.submitted	10/08/2013	es_ES
dc.identifier	10.1142/S0217984913501455	es_ES
dc.identifier.isbn	2179849	es_ES
dc.identifier.other	10.1142/S0217984913501455	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19177	-
dc.description.abstract	A single Fe impurity impact on the properties of ZrSiO4 low pressure phase (zircon) has been addressed in the present work. First-principles density functional theory and generalized gradient approximation have been exploited throughout the study. Strong electron correlation effects not included in the density-functional formalism are treated by a Hubbard-type on-site Coulomb repulsion approach. Our results provide evidence over occurrence of a local magnetic moment in the material. Reduction in the band-gap width, changes in chemical bonding and microstructure of the defective region have been discussed as well. © 2013 World Scientific Publishing Company.	es_ES
dc.language	Inglés	es_ES
dc.subject	crystal structure	es_ES
dc.title	Iron impurity in zircon by DFT computations	es_ES
dc.type	Article	es_ES
dc.publisher	Modern Physics Letters B	es_ES
Appears in Collections:	Artículos de revistas Científicas

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