Shallow impurity level calculations in semiconductors using \textit {ab initio} methods
Gaigong Zhang, Andrew Canning, Niels Grønbech-Jensen, Stephen Derenzo, and Lin-Wang Wang
Accepted
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.