Al-bound hole polarons in TiO2
Changes in the structural and electronic properties of TiO2 (anatase and rutile) due to the Al-doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. The formation of hole polarons trapped at oxygen sites near the Al impurity has been discovered and their spatial conf...
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| Formaat: | article |
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2009
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| Online toegang: | http://dspace.utpl.edu.ec/handle/123456789/19297 |
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