GaAs中过渡金属深杂质能级的计算  

CALCULATION ON DEEP IMPURITY LEVELS OF TRANSITION METALS IN GaAs

作　　者：华文玉[1] 陈存礼[2] 

机构地区：[1]华东工学院应用物理系,南京210014 [2]南京大学物理系,南京210008

出　　处：《计算物理》1993年第2期227-231,共5页Chinese Journal of Computational Physics

摘　　要：本文采用41个原子的原子族模型来模拟晶体,用电荷-组态自洽(SCCC)的EHMO方法和在边界上用“类Ga”和“类As”原子来饱和悬挂键,计算了中性过渡金属原子Cr、Mn、Fe、Co、Ni在半导体GaAs中的深杂质态,所得杂质能级在带隙中的位置与实验结果相符。A cluster model consisting of 41 atoms is presented for simulating the bulk crystal and some quasi atoms are added in order to saturate dangling bonds in the cluster boundary. The SCCC-EHMO method is used to calculate the deep impurity states of neutral transition metal atoms Cr , Mn , Fe , Co and Ni in gallium arsenide. It is found that the calculated positions of the deep impurity levels in the gap are in good agreement with the experimental results.

关 键 词：砷化镓 过渡元素 杂质 能级 计算 

分 类 号：O474[理学—半导体物理]