高氯酸铵光学性质的第一性原理研究

Study on First-principles of Optical Properties of NH_4ClO_4

基于密度泛函理论(DFT)的第一性原理方法,计算了高氯酸铵的介电函数、折射率、吸收和反射谱等光学性质。分析了介电函数各峰值与对应能带带间跃迁的关系。结果表明,静态介电函数ε1(0)=1.10,静态折射率n0=1.05,吸收系数在能量10.88 e V时最大峰值为1.91×105cm-1。计算结果与文献实验结果相符。

The optical properties： dielectric function,refractive coefficients,absorption and reflection spectra,etc. for NH4ClO4crystal were calculated by the first principle method based on the density functional theory（ DFT）. The relationship between peaks in the dielectric function pictures and the inter-bands transitions in the band structures was analyzed. Results show that the static dielectric function ε1（ 0） is 1.10,and the static reflectivity n0 is 1. 05,and the maximum absorption coefficient is 1. 91×105cm-1corresponding to peak energy of 10. 88 e V. The calculation results are in good agreements with experimental ones.