Quantum chemical study of defective chromium oxide
Through the use of first-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA), a study of the defective ?-Cr2O3 crystal has been performed. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been stud...
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| Format: | article |
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2013
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| Accés en línia: | http://dspace.utpl.edu.ec/handle/123456789/19186 |
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