Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation

Study on the electronic structures of the reduced anatase TiO2 by the first-principle calculation

Employing the first-principle calculations based on the density functional theory (DFT) and the Molecule Orbital theory (MO), we have researched the electronic structures of the reduced anatase TiO2 and its visible light photoactivity. The study is emphasized on the O vacancy, including the componen...

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Bibliographic Details
Main Authors: Cheng, Z., Liu, T., Yang, C., Gan, H., Zhang, Feiwu, Cheng, J.
Format: Journal Article
Published: Pergamon 2012
Subjects:
D. Electronic structure
C. Ab-initio calculations
A. Oxides
D. Defects
Online Access:http://hdl.handle.net/20.500.11937/9683

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