Density functional theory study of Al-doped hematite
Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped ?-Fe 2O 3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and disc...
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| Other Authors: | , , |
| Format: | article |
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2011
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| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19278 |
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