利用基于密度泛函第一性原理的GGA方法,计算研究了硼的高压相γ-B28的能带结构、态密度、分态密度和光学性质.计算结果表明,γ-B28具有半导体能带结构的特征,其带隙达1.619eV,且整个带结构由杂化的硼2p态和2s态组成,且2p态占主导地位.γ-B28的静态介电常数为11.0733,静态的折射率为3.328,介电函数虚部的吸收边位于1.7eV左右,同时,在2.693eV和5.232eV处有2个明显的特征峰.γ-B28的反射系数在0～16eV范围内随着能量的升高而逐渐增大,但在19.4eV时反射系数急剧下降,而吸收系数的数量级达105cm-1,其电子能量损失谱(EELS)的共振峰在19.4eV处,与反射系数的陡降相对应.
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