Large hole polarons in Sc-doped TiO2 crystals
First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study Sc-doped TiO2, rutile and anatase, crystals. Local defect microstructure, electronic and electrical properties have been obtained and discussed in th...
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| Format: | article |
| Udgivet: |
2013
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| Online adgang: | http://dspace.utpl.edu.ec/handle/123456789/19167 |
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