Effects of vanadium impurity on TiO2 properties

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19009

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Escobar, J.	es_ES
dc.date.accessioned	2017-06-16T22:02:47Z	-
dc.date.available	2017-06-16T22:02:47Z	-
dc.date.issued	2015-01-01	es_ES
dc.date.submitted	20/06/2015	es_ES
dc.identifier	10.1142/S0217979215500940	es_ES
dc.identifier.isbn	2179792	es_ES
dc.identifier.other	10.1142/S0217979215500940	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19009	-
dc.description.abstract	Our present work is based on the density functional theory (DFT) studies of TiO2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms. © 2015 World Scientific Publishing Company.	es_ES
dc.language	Inglés	es_ES
dc.subject	DFT+U	es_ES
dc.title	Effects of vanadium impurity on TiO2 properties	es_ES
dc.type	Article	es_ES
dc.publisher	International Journal of Modern Physics B	es_ES
Appears in Collections:	Artículos de revistas Científicas

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