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- W2396293215 abstract "Study of corundum-type chromium oxide ([Formula: see text]-Cr 2 O 3 ) 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 [Formula: see text]-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data." @default.
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- W2396293215 date "2016-05-29" @default.
- W2396293215 modified "2023-09-27" @default.
- W2396293215 title "Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr2O3" @default.
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- W2396293215 doi "https://doi.org/10.1142/s0217984916502195" @default.
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