Ti-doped alpha-Fe2O3 by quantum-chemical modeling
Structure and electronic properties of Ti-doped hematite (?-Fe 2O3) crystal have been studied using a quantum-chemical method based on the Hartree-Fock theory. A supercell model employing a system consisting of 120 atoms has been exploited throughout the investigation. The impurity presence produces...
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| Format: | article |
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2010
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| Online Access: | http://dx.doi.org/10.1016/j.solidstatesciences.2010.05.019 http://dspace.utpl.edu.ec/handle/123456789/19316 |
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