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含能材料  2015 

高氯酸铵光学性质的第一性原理研究

DOI: 10.11943/j.issn.1006-9941.2015.10.020

Keywords: 高氯酸铵(AP) 第一性原理 光学性质

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Abstract:

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 eV时最大峰值为1.91×105 cm-1。计算结果与文献实验结果相符

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