用第一性原理方法得到了金属Mo的微观电子结构信息,并用电子结构信息精确计算了介质极化矩阵元,从而给出了Mo的介电常数虚部和光电导谱.理论结果与实验符合甚佳.

The micro electronic structure information of metal Mo was obtained by the first-principle method, and with these imformation, we have calculated polarization matric elements of the medium precisely. The imaginary part of dielectric function and optical conductivity of Mo have been given. Theoritical results are in good agreement with experiment.