卤化钠晶体能态密度的研究

The Density of Energy States of Sodium Halides Crystals

扩展休克尔方法结合特殊点方案，利用自包容子程序，计算了卤化钠晶体的能态密度．确定了价级位置，得出了能隙和价带宽度，与实验数据及其他理论计算结果比较表明，该方法不但简便，而且所得结果与实验数据符合较好．

By the extended Huckel method incorporating special points procedure,and by use of the selfcontained subroutine,the densities of energy states of sodium halides crystals are calculated.The position of the valence levels,the band gaps and the widths of the valence bands are found by virtue of such method.This method is simple and effective,the calculated results coinside well with experimental data and some theoretical findings.