NaF晶体能带结构的研究

THE ENERGY BAND STRUCTURE OF NaF CRYSTAL

利用扩展休克尔方法，计算出NaF晶体的能带结构．得出了价带位置和能隙宽度，导带的最低点在T1．该方案计算简便，大大节省计算时间，与实验数据及其它理论计算比较表明，所得结果与实验数据符合较好．

By the extended Huckel method,We calculated the energy band structure of NaF crystal. The position of the valence levels and width of band gap are calculated,the minimum of the conduction band is found at T1 point The method we used is simple and time saving,comparison with experimental data and some theorical findings shows the calculated results accord well with experimental data.