摘要
采用ＥＨＭＯ方法并结合特殊点方案，利用自包容子程序，计算了卤化钾晶体的能态密度；确定了价级位置，得出了能隙和价带宽度。
By EHMO incorporated with the special points procedure,and by the use of the selfcontained subroutine,the densities of energy states of potassium halides crystals are calculated.The position of the valence levels is determined,the band gaps and the widths of the valence bands are found.
出处
《重庆师范学院学报（自然科学版）》
1998年第1期37-42,共6页
Journal of Chongqing Normal University(Natural Science Edition)
基金
国家自然科学基金
关键词
自包容子程序
能态密度
卤化钾晶体
离子晶体
the selfcontained subroutine, densities of energy states, special points
