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| Cr、Mn掺杂锐钛矿相TiO2的第一性原理研究 | |
| 引用本文： | 王渭华,冯庆 . Cr、Mn掺杂锐钛矿相TiO2的第一性原理研究[J]. 重庆师范大学学报(自然科学版), 2011, 28(2): 65-69 |
| 作者姓名： | 王渭华 冯庆 |
| 作者单位： | 重庆师范大学,物理与电子工程学院,光学工程重点实验室,重庆,400047 |
| 基金项目： | 重庆市教委自然科学基金，重庆师范大学光学工程重点实验室开放课题 |
| 摘 要： | 采用基于密度泛函理论的平面波超软赝势的方法,研究了纯锐钛矿相TiO2、Cr、Mn单掺杂TiO2的能带结构、电荷布居、态密度和光学性质.对电子性质分析发现:Mn掺杂引起杂质能带位于禁带中央,杂质能带最高点与导带相距大约0.6 eV,而最低点与价带相距大约0.65 eV,其中杂质能带主要由O原子的2p轨道和Mn原子的3d轨... |
| 关 键 词： | 锐钛矿相TiO2 第一性原理 密度泛函理论 Cr、Mn单掺杂 |
First-principles Study of Electronic and Optical Property of Cr-doped and Mn-doped Anatase TiO2 |
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| WANG Wei-hu,FENG Qing . First-principles Study of Electronic and Optical Property of Cr-doped and Mn-doped Anatase TiO2 [J]. Journal of Chongqing Normal University:Natural Science Edition, 2011, 28(2): 65-69 |
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| Authors: | WANG Wei-hu FENG Qing |
| Affiliation: | WANG Wei-hua,FENG Qing(College of Physics and Electronic Engineering,Key Lab of Optics and Engineering,Chongqing Normal University,Chongqing 400047,China) |
| Abstract: | In this paper,the band structures,density of states,charge population and optical properties of pure,Cr-doped and Mn-doped anatase-phase TiO2 were studied by using the plane-wave ultrasoft pseudopotentials method based on the density functional theory.The analysis from the band structures,density of states and optical properties showed that there are three new impurity bands located in the middle of band gap in Mn-doped TiO2.The top of impurity band was apart from the conduction band by 0.6 eV and the botto... |
| Keywords: | anatase TiO2 first-principles density functional theory Cr-doped Mn-doped |
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