| La掺杂YB6的电子结构与光学性能的第一性原理研究 |
| |
| 引用本文： | 汤洪波. La掺杂YB6的电子结构与光学性能的第一性原理研究[J]. 科学技术与工程, 2018, 18(12) |
| |
| 作者姓名： | 汤洪波 |
| |
| 作者单位： | 宜春学院江西省高校应用化学与化学生物学重点实验室 |
| |
| 摘 要： | 为了探究掺杂对材料光学性能的影响，采用基于密度泛函理论的第一性原理的平面波赝势方法研究313 K时YB6、La0.125Y0.875B6、La0.250Y0.750B6的电子结构、能带结构和光学性能。结果表明，La替换Y原子掺杂YB6使总态密度和能带结构能量下降，随着YB6中La掺杂量增加至25%时，材料会明显降低对近红外线的反射率和吸收系数，反而增加透过性。
|
| 关 键 词： | YB6，掺杂，第一性原理，光学性质 |
| 收稿时间： | 2017-09-23 |
| 修稿时间： | 2017-12-30 |
First principles study on the electronic structure and optical properties of La doped YB6 |
| |
| Tang hongbo. First principles study on the electronic structure and optical properties of La doped YB6[J]. Science Technology and Engineering, 2018, 18(12) |
| |
| Authors: | Tang hongbo |
| |
| Affiliation: | Key Laboratory of Jiangxi University for Applied Chemistry and Chemical Biology, Yichun University |
| |
| Abstract: | The optical properties of La (0, 0.125, 0.250) doped YB6 have been investigated by first-principles calculations within the framework of density functional theory. The results show that the electronic structure, band structure and optical properties of the YB6 crystal will be changed remarkably when the Y atoms are doped with 0.125 and 0.250 La atoms.With the increase of La content in YB6 to 25%, the reflectivity and absorption coefficient of the near infrared light will be decreased obviously, but the permeability will be increased. |
| |
| Keywords: | YB6 doped first principles optical property |
|
| 点击此处可从《科学技术与工程》浏览原始摘要信息 |
|
点击此处可从《科学技术与工程》下载全文 |
