基于密度泛函理论的第一性原理方法研究了超导体Sr2RuO4各向异性的光学性质。考虑到温度效应对其光学性质的影响,在计算光学矩阵元时加入洛伦兹(Lorentz)展宽δ=0.20eV。计算给出了Sr2RuO4沿c方向和x方向的反射谱、光导谱及电子能量损失谱,并与实验很好地符合。由光导谱表明,Sr2RuO4的光学性质存在明显的各向异性,沿x方向的低能谱区形成了等离子体吸收峰,带内吸收和带间吸收的转换出现在1.84eV左右,而沿z方向没有出现明显的等离子体吸收。进一步分析认为主要是由于两个方向上不同的能带色散结构引起的。 The optical properties of the superconductor Sr2RuO4 anisotropy were investigated based on the first principles method of density functional theory. Considering the influence of temperature on its optical properties, Lorentz broadening δ = 0.20 eV was used in the calculation of optical matrix elements. The reflection spectrum, the light guide spectrum and the energy loss spectrum of Sr2RuO4 along the c direction and the x direction are calculated, which are in good agreement with the experiment. From the light guide spectra, the optical properties of Sr2RuO4 showed obvious anisotropy, and the plasma absorption peak was formed in the low energy region along the x-direction. The band-to-band absorption and band-to-band absorption appeared around 1.84eV, Significant plasma absorption appears. Further analysis that is mainly due to the two different directions of the band dispersion caused.