Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19178
Title: DFT study of iron impurity in ZrSiO4
Authors: Stashans, A.
Keywords: Crystal structure
metadata.dc.date.available: 2017-06-16T22:03:05Z
Issue Date: 14-Oct-2013
Publisher: Journal of Magnetism and Magnetic Materials
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.
metadata.dc.identifier.other: 10.1016/j.jmmm.2013.06.002
URI: http://dspace.utpl.edu.ec/handle/123456789/19178
ISBN: 3048853
Other Identifiers: 10.1016/j.jmmm.2013.06.002
Other Identifiers: 10.1016/j.jmmm.2013.06.002
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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