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Electronic Structures of Cu/S Co-doped/ Anatase TiO2 by First-principles

The structural parameters, band structures and density of states of anatase TiO2 co-doped with Cu and S were calculated by first-principles based on the density functional theory. The results indicate that the volumes of the co-doped TiO2 increase due to the lattice distortion. The calculated X-ray...

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Detalhes bibliográficos
Main Authors: Su, Wei, Zhao, Rui, Zheng, Shukai
Formato: Online
Idioma:Português
Publicado em: Journal Materia 2017
Acesso em linha:https://revistas.ufrj.br/index.php/rm/article/view/8774
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