本文提出了由赝原子轨道组成的集团计算半导体中深能级的方法.通过比较在布里洲区原点能带能量的方法,确定了赝原子轨道的局域参量.用赝原子轨道的线性组合,得到了较好的能带结构.采用Baraff的Si空位自洽赝势,计算得到的局域态和共振态能级与格林函数方法的结果基本一致.此外,还得到了空位态波函数在空间分布的形状.对GaAs进行类似的计算,结果发现,在禁带中存在Ga空位的浅能级和As空位的深能级. In this paper, we propose a group method for calculating deep levels of semiconductors in a group consisting of pseudo- atomic orbitals. The local parameters of the pseudo- atomic orbitals are determined by comparing the band energy in the origin of the Briza region with linear combinations of pseudo- , And a good band structure was obtained.Based on the Si vacancy self-consistent pseudopotential of Baraff, the calculated local and resonant energy levels are basically consistent with the Green's function method.Furthermore, Spatially distributed shape. Similar calculations of GaAs revealed that there are shallow levels of Ga vacancies and deep levels of As vacancies in the forbidden band.