科研之友
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摘要
The crystal structure and electronic band structure of undoped and Fe-doped anatase TiO2 have been investigated by using the plane-wave ultrasoft pseudopotential method in the generalized gradient approximation (GGA). The calculation shows that Fe-doping introduces a localized level and narrowing of band gap in TiO2. The t(2g) state of the dopant plays a significant role in red-shift of spectrum. The previous prediction is confirmed by our experiment.
- 出版日期2005-1
- 单位华中科技大学
