NaCl晶体的能带结构

The Energy Band Structure of NaCl Crystals

利用扩展休克尔方法，计算了ＮａＣｌ晶体的能带结构，得出了价带位置和能隙宽度，导带的最小点在Γ１．该方案计算简便，大大节省了计算时间，与实验数据及其它理论计算结果比较表明，所得结果与实验数据符合较好．

By the extended Hu¨ckle method,the energy band structure of NaCl crystal is calculated.The position of the valence levels and width of band gap are got,the minimum of the conduction band is found at Γ 1 point.The method is simple,the calculated results accord well with experimental data.