| Hf掺杂(Ba0.5Sr0.5)TiO3电子结构及光学性能的第一性原理研究 |
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| 引用本文： | 赵淑令,沈光先.Hf掺杂(Ba0.5Sr0.5)TiO3电子结构及光学性能的第一性原理研究[J].四川大学学报(自然科学版),2019,56(1):114-118. |
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| 作者姓名： | 赵淑令 沈光先 |
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| 作者单位： | 贵州师范大学物理与电子科学学院,贵州师范大学物理与电子科学学院 |
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| 摘 要： | 采用基于密度泛函理论的广义梯度近似方法,首先对(Ba_(0.5)Sr_(0.5))TiO_3晶体进行几何优化,计算出相应晶体结构并与实验值对照,确定方法的可行性,运用相同的方法进一步研究Hf掺(Ba_(0.5)Sr_(0.5))TiO_(3 )晶格参数、电子结构及光学性质,重点对比分析了掺杂前后介电函数的变化情况.计算结果表明:所选取的方法计算结果与实验值符合较好,计算得到Hf掺杂(Ba_(0.5)Sr_(0.5))TiO_3晶体为四方相结构,与(Ba_(0.5)Sr_(0.5))TiO_3相比对称性降低,介电常数呈下降趋势,介电峰呈展宽趋势.
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| 关 键 词： | 钛酸锶钡 第一性原理 能带结构 光学性质 |
| 收稿时间： | 2017/3/31 0:00:00 |
| 修稿时间： | 2017/4/29 0:00:00 |
The first-principles study of the electronic structure and dielectric properties of Hf doped (Ba0.5Sr0.5)TiO3 |
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| ZHAO Shu-Ling and SHEN Guang-Xian.The first-principles study of the electronic structure and dielectric properties of Hf doped (Ba0.5Sr0.5)TiO3[J].Journal of Sichuan University (Natural Science Edition),2019,56(1):114-118. |
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| Authors: | ZHAO Shu-Ling and SHEN Guang-Xian |
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| Institution: | School of Physics and Electron, Guizhou Normal University,School of Physics and Electron, Guizhou Normal University |
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| Abstract: | The crystal structure of (Ba0.5Sr0.5)TiO3 was studied by the generalized gradient approximation based on fist principles method. Comparisons of the results with experimental values ensure that the method chosen is feasible. The lattice parameters, electrical structure and optical properties of Hf doped (Ba0.5Sr0.5)TiO3 were calculated and analyzed by the same method. The dielectric function was analyzed primarily. The calculated result shows that the structure of Hf doped (Ba0.5Sr0.5)TiO3 is tetragonal phase. Compared with (Ba0.5Sr0.5)TiO3, the symmetry and dielectric constants become lower, and the dielectric peak becomes widened. |
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| Keywords: | (Ba Sr)TiO3 First-principles Energy band structure Optical properties |
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