Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3

Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/handle/123456789/18783

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DC Field	Value	Language
dc.contributor.author	Stashans, A.	es_ES
dc.contributor.author	Jácome, S.	es_ES
dc.date.accessioned	2017-06-16T22:02:21Z	-
dc.date.available	2017-06-16T22:02:21Z	-
dc.date.issued	2016-05-30	es_ES
dc.identifier	10.1142/S0217984916502195	es_ES
dc.identifier.isbn	2179849	es_ES
dc.identifier.other	10.1142/S0217984916502195	es_ES
dc.identifier.uri	http://dspace.utpl.edu.ec/handle/123456789/18783	-
dc.description.abstract	© 2016 World Scientific Publishing Company.Study of corundum-type chromium oxide (?-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity-impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The p-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 �. The results obtained are consistent with the available experimental data.	es_ES
dc.subject	DFT+U	es_ES
dc.title	Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3	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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