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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。
Based on the first principle method of density functional theory (DFT), the optical properties of dielectric constant, refractive index, absorption and reflection spectra of ammonium perchlorate were calculated. The relationship between each peak of dielectric function and the transition of the corresponding energy band is analyzed. The results show that the static dielectric function ε1 (0) = 1.10 and the static refractive index n0 = 1.05. The maximum absorption peak at the energy of 10.88 eV is 1.91 × 105 cm-1. The calculation results are consistent with the experimental results of literature.