A quantum-chemical approach to Ni and Fe codoping in SnO2

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Stashans, A.	es_ES
dc.date.accessioned	2017-06-16T22:02:29Z	-
dc.date.available	2017-06-16T22:02:29Z	-
dc.date.issued	2016-03-01	es_ES
dc.identifier	10.1142/S0219633616500164	es_ES
dc.identifier.isbn	2196336	es_ES
dc.identifier.other	10.1142/S0219633616500164	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18856	-
dc.description.abstract	© 2016 World Scientific Publishing Company Density functional theory and generalized gradient approximation using a Hubbard-like term was employed to study tin dioxide material containing an oxygen vacancy as an intrinsic defect and being codoped simultaneously with Fe and Ni atoms. Results on atomic displacements, electronic and magnetic features are obtained and discussed for different configurations taking into consideration relative impurity�impurity as well as impurity�vacancy positions. It appears that Fe atom addition to the system enlarges considerably a local magnetic moment due to the strong magnetic coupling between the Fe (Formula presented.) and O 2p states for the (Formula presented.) spin subsystem.	es_ES
dc.subject	Corre	es_ES
dc.title	A quantum-chemical approach to Ni and Fe codoping in SnO2	es_ES
dc.type	Article	es_ES
dc.publisher	Journal of Theoretical and Computational Chemistry	es_ES
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