Quantum-chemical study of nitrogen and magnesium co-doping in ?-Cr2O3
© 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 approximatio...
Saved in:
| Main Author: | |
|---|---|
| Other Authors: | |
| Format: | article |
| Published: |
2016
|
| Subjects: | |
| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/18783 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Add Tag | Summary: | © 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. |
|---|