| 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 |
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| 引用本文： | 张勇,唐超群,戴君.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[J].物理学报,2005,54(1):323-327. |
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| 作者姓名： | 张勇 唐超群 戴君 |
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| 作者单位： | 华中科技大学物理系, 武汉 430074 |
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| 摘 要： | 采用平面波超软赝势方法研究了锐钛矿型TiO2及Fe掺杂TiO2的晶体结构和能带结构，计算表明Fe掺杂导致TiO2电子局域能级的出现及禁带变窄，从而导致吸收光谱红移.研究发现，t2g态在红移现象中起了重要作用.紫外透射光谱实验证实了TiO2掺Fe后吸收光谱红移和禁带变窄的理论预言.
关键词：
密度泛函理论
TiO2
Fe掺杂
红移
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| 关 键 词： | 密度泛函理论 TiO2 Fe掺杂 红移 |
| 收稿时间： | 2004-03-18 |
| 修稿时间： | 6/2/2004 12:00:00 AM |
Anatase TiO2 and red-shift introduced by doping with Fe:pseudopotential calculations and ultraviolet spectroscropy |
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| Zhang Yong,Tang Chao-Qun and Dai Jun.Anatase TiO2 and red-shift introduced by doping with Fe:pseudopotential calculations and ultraviolet spectroscropy[J].Acta Physica Sinica,2005,54(1):323-327. |
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| Authors: | Zhang Yong Tang Chao-Qun and Dai Jun |
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| Abstract: | The crystal structure and electronic band structure of undoped and Fe-doped anatase TiO 2 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 TiO 2. The t \{2g\} 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 TiO 2 Fc-doped red-shift |
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