Department of Applied Science, University of California, Davis, California 95616, USA.
Phys Rev Lett. 2013 Apr 19;110(16):166404. doi: 10.1103/PhysRevLett.110.166404.
An ab initio method is presented to calculate shallow impurity levels in bulk semiconductors. This method combines the GW calculation for the treatment of the central-cell potential with a potential patching method for large systems (with 64,000 atoms) to describe the impurity state wave functions. The calculated acceptor levels in Si, GaAs, and an isovalent bound state of GaP are in excellent agreement with experiments with a root-mean-square error of 8.4 meV.
本文提出了一种从头算方法来计算体半导体中的浅杂质能级。该方法将 GW 计算用于处理中心胞势，同时结合大系统（64000 个原子）的位势补丁方法来描述杂质态波函数。在 Si、GaAs 和 GaP 的等电子束缚态中，计算得到的受主能级与实验结果非常吻合，均方根误差为 8.4 meV。
