title: Shallow impurity level calculations in semiconductors using ab initio methods.
abstract: 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.
authors.affiliation: Department of Applied Science, University of California, Davis, California 95616, USA.
authors.forename: Gaigong
authors.initials: G
authors.lastname: Zhang
authors.forename: Andrew
authors.initials: A
authors.lastname: Canning
authors.forename: Niels
authors.initials: N
authors.lastname: Grønbech-Jensen
authors.forename: Stephen
authors.initials: S
authors.lastname: Derenzo
authors.forename: Lin-Wang
authors.initials: LW
authors.lastname: Wang