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Title: Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
Authors: Stashans, A.
Jácome, S.
Keywords: DFT+U 2017-06-16T22:02:21Z
Issue Date: 30-May-2016
Publisher: Modern Physics Letters B
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.
metadata.dc.identifier.other: 10.1142/S0217984916502195
ISBN: 2179849
Other Identifiers: 10.1142/S0217984916502195
Other Identifiers: 10.1142/S0217984916502195
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas

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