Small polarons in Nb- and Ta-doped rutile and anatase TiO2
作者： Benjamin J. Morgan , David O. Scanlon , Graeme W. Watson
DOI: 10.1039/B905028K
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摘要: … Standard DFT functionals (LDA, GGA) predict that for doped anatase TiO 2 the excess charge occupies the bottom of the conduction band, and is delocalised over all the Ti atoms. This …
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