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物理学报. 2005, 54(1): 323-327.
doi: 10.7498/aps.54.323.
锐钛矿TiO2及其掺Fe所导致的红移现象研究：赝势计算和紫外光谱实验
- 收稿日期: 2004-03-18
- 修回日期: 2004-06-02
- 刊出日期: 2005-01-19
English Abstract
Anatase TiO2 and red-shift introduced by doping with Fe:pseudopotential calculations and ultraviolet spectroscropy
- Received Date:
18 March 2004
- Accepted Date:
02 June 2004
- Published Online:
19 January 2005
Abstract: 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 t2g state of the dopant plays a significant role in red-shift of spectrum. The previous prediction is confirmed by our experiment.
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Keywords:
- density functional theory /
- TiO2 /
- Fc-doped /
- red-shift
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