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The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO(2): A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

Alkaline-earth metallic dopant can improve the performance of anatase TiO(2) in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO(2) are investigated by usi...

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Detalles Bibliográficos
Autores principales:	Ma, Jin-Gang, Zhang, Cai-Rong, Gong, Ji-Jun, Wu, You-Zhi, Kou, Sheng-Zhong, Yang, Hua, Chen, Yu-Hong, Liu, Zi-Jiang, Chen, Hong-Shan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2015
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5455518/ https://www.ncbi.nlm.nih.gov/pubmed/28793520 http://dx.doi.org/10.3390/ma8085257

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