用密度泛函(GGA+U)方法研究YbB6晶体的电子结构. 采用FLAPW方法进行计算, 获得了比较精确的能带结构信息. 分析了YbB6能带结构的特征与Yb-B6簇间成键情况的联系. 在此基础上计算YbB6的反射率、介电函数、光电导率和能量损失函数等光学常数, 结果与实验值符合比较好. 对其光电导率(实部)和能量损失函数谱进行详细分析, 对谱峰作出指认, 阐明了各谱峰与能带间电子跃迁的联系, 证实了前人对谱峰所作经验指认的合理部分, 补充和纠正了前人经验指认的不足和不准确之处.
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