NaF晶体能带结构的研究

An application to alkali halides .

利用扩展休克尔方法，采用自包容子程序，计算了离子晶体ＮａＦ的能带结构，与实验数据及其它理论计算结果进行了比较，定性解释了中性基态Ｎａ原子的低能ＥＳＤ实验结果。

By the extended Huckle method and the selfcontained subroution, the energy band structure of NaF crystal were calculated, some theorical findings were compared with experimental data,the experimental results to low energy ESD in neutral gound state Na was explained qualitatively.