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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Autor principal: Stashans, A. (author)
Altres autors: Bermeo, S. (author)
Format: article
Publicat: 2009
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Accés en línia:http://dspace.utpl.edu.ec/handle/123456789/19297
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