摘要
EHMO方法结合特殊点方案,利用自包容子程序,计算了NaI晶体的态密度,确定了价级位置,得出了其能隙和价带宽度。
By EHMO to incorporate special points procedure, and to use the selfcontained subroutine, we calculated the densities of energy states of NaI crystal. The position of the valence levels, the band gaps and the widths of the valence bands are found to depend on such method.
基金
河南省科技攻关项目
