First-principles calculations of chromium oxide containing impurities
First-principles calculations based on the Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) have been used to study the defective alpha-Cr2O3 crystal. Structural, electronic and magnetic properties due to Ti, Ca and N impurities have been studied. Ti-doped supercel...
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| 格式: | article |
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2014
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| 在线阅读: | http://dspace.utpl.edu.ec/handle/123456789/19141 |
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