摘要
基于密度泛函理论(DFT)框架下的第一性原理赝势平面波方法,对锕(Ac)掺杂β-FeSi2的几何结构,电子结构和光学性质进行了计算与分析。几何结构的计算表明:Ac掺杂后β-FeSi2晶格常数a、b及c都有所变化,晶胞体积增大。电子结构的计算表明:Ac掺入后导致费米面进入导带,能带结构仍为准直接带隙,但是带隙明显变窄;费米能级附近,总电子态密度主要由Fe的3d层和Si的3p层电子态密度决定,Ac的6d层电子态密度贡献很小。光学性质的计算表明:静态介电常数ε1(0)明显提高,介电函数的虚部ε2的峰值向低能方向移动并且减弱,折射率n0明显提高,消光系数k向低能方向有一微小的偏移,吸收峰增强,平均反射效应变化不大,计算结果为β-FeSi2材料掺杂改性的实验研究提供了理论依据。
By using the first principle pseudo-potential plane-wave method based on the density function theory （DFT）, the geometrical structure, electronic structure and optical properties of β-FeSi2 with doping Ac are calculated and analyzed. The calculated results of the geometrical structure show that the lattice constants a, b and c change, the volume of lattice expands. Electronic structure calculation indicates that the Fermi energy moves to conduction band, the band structure is still quasi-direct bandgap, which becomes narrow obviously. The density of state near the Fermi energy level is mainly composed of Fe-3d and Si-3p, Ac-6d only devoted to a small part. Optical properties calculation indicates that the static dielectric constant ε1 （0） increases. The peak of the imaginary part of dielectric function ε2 decreases and moves to a lower energy. The refractive index no increases significantly and k moves to a lower energy. Optical absorption coefficient increases. The average reflective effect has little change. These results offer theoretical data for doping of β-FeSi2.
出处
《光学学报》
EI
CAS
CSCD
北大核心
2014年第11期245-250,共6页
Acta Optica Sinica
基金
贵州省科学技术厅
安顺市人民政府
安顺学院联合科技基金资金资助项目[黔科合J字LKA(2012)15号]
贵州省科技厅自然科学基金[黔科合J字(2010)2001]
贵州省教育厅2011市州地普通本科高校教育质量提升项目[黔高教发KY(2011)278号]
安顺学院2013年度青年项目(2013AQ08)
