DFT study of chromium-doped SnO2 materials

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Rivera Escobar, R.	es_ES
dc.contributor.author	Puchaicela Huaca, L.	es_ES
dc.date.accessioned	2017-06-16T22:03:05Z	-
dc.date.available	2017-06-16T22:03:05Z	-
dc.date.issued	2014-04-01	es_ES
dc.date.submitted	31/01/2014	es_ES
dc.identifier	10.1007/s10853-013-7999-9	es_ES
dc.identifier.isbn	222461	es_ES
dc.identifier.other	10.1007/s10853-013-7999-9	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/19179	-
dc.description.abstract	Density functional theory (DFT) and generalised gradient approximation have been employed to study effects produced by chromium dopant in the tin dioxide. Hubbard-like term (DFT+U method) has been introduced to provide better description of magnetic moments, internal degrees of freedom and electronic band structure features. Results on microstructure, electronic properties and magnetic behaviour of the material are discussed for different dopant concentrations. A peak within the band-gap region has been found. It grows up in intensity for higher impurity concentrations. Hybridization between the Cr 3 d and O 2 p states within the upper valence band, detected in our study, might have an influence on magnetic behaviour of the Cr-doped SnO2 materials. © 2014 Springer Science+Business Media New York	es_ES
dc.title	DFT study of chromium-doped SnO2 materials	es_ES
dc.type	Article	es_ES
dc.publisher	Journal of Materials Science	es_ES
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