Ab initio calculation of chromium oxide containing Ti dopant
First-principles computations based on the density functional theory within the generalised gradient approximation and introduced intra-atomic interaction term for strongly correlated electrons (DFT + U method) has been used in this work. Ti impurity doping in the ?-Cr 2O 3 crystal has been carried...
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| Andre forfattere: | , |
| Format: | article |
| Udgivet: |
2011
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19281 |
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