| Si掺杂立方HfO_2的电子结构和光学性质的第一性原理计算 |
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| 引用本文： | 刘其军,刘正堂,冯丽萍,许冰.Si掺杂立方HfO_2的电子结构和光学性质的第一性原理计算[J].青岛科技大学学报,2010,31(1):1-5. |
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| 作者姓名： | 刘其军 刘正堂 冯丽萍 许冰 |
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| 作者单位： | 西北工业大学材料学院；凝固技术国家重点实验室,陕西西安710072 |
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| 基金项目： | 航空科学基金项目，教育部博士点基金项目，西北工业大学基础研究基金项目 |
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| 摘 要： | 采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了Si掺杂立方HfO2的电子结构及光学性质。计算结果表明,掺杂后立方HfO2的电子结构发生了变化,费米面进入了杂质带,同时由态密度图可知掺杂能级的形成主要是Si的3p轨道的贡献。经带隙校正后,计算了Si掺杂立方HfO2的光学线性响应函数随光子能量的变化关系,包括吸收光谱、复介电函数、复折射率、反射光谱、损失函数及复光电导谱。结果表明,由于掺杂能级的出现,导致了立方HfO2吸收带边的红移。
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| 关 键 词： | 立方HfO2 Si掺杂 电子结构 光学性质 第一性原理 |
Calculations on Electronic Structure and Optical Properties of Cubic HfO_2 Doped by Silicon |
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| LIUQi-jun,LIUZheng-tang,FENGLi-ping,XUBing.Calculations on Electronic Structure and Optical Properties of Cubic HfO_2 Doped by Silicon[J].Journal of Qingdao University of Science and Technology:Natutral Science Edition,2010,31(1):1-5. |
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| Authors: | LIUQi-jun LIUZheng-tang FENGLi-ping XUBing |
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| Affiliation: | LIU+Qi-jun,LIU+Zheng-tang,FENG+Li-ping,XU+Bing(State+Key+Laboratory+of+Solidification+Processing,College+of+Materials+Science+,+Engineering,Northwestern+Polytechnical+University,Xi%5c'an+710072,China) |
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| Abstract: | Electronic structure and optical properties of Si-doped HfO2 have been investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory(DFT).The calculated results show that there are some changes in electronic structure,the Fermi surface extends into the impurity band,and the formation of impurity energy level is mainly contributed by Si-3p orbital.Along with the shift of photon energy,the absorption coefficients,complex dielectric function,complex of refractive... |
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| Keywords: | cubic HfO2 Si-doped electronic structure optical properties first-principles |
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