La掺杂YB_6的电子结构与光学性能的第一性原理

First Principles on the Electronic Structure and Optical Properties of La Doped YB_6

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YB_6、La_(0.125)Y_(0.875)B_6、La_(0.250)Y_(0.750)B_6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YB_6使总态密度和能带结构能量下降;随着YB_6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。

In order to explore the effect of doping on the optical properties of the material, the electronic structure,energy band structure and optical properties of YB6,La0.125Y0.875B6,La0.250Y0.750B6 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 aredoped by La atoms.With the content of La in YB6increasing to 25%,the reflectivity and absorption coefficient of the near infrared light will be decreased obviously, but the permeability will be increased.