The implementation of quasi-particle calculations for point defects on semiconductor surfaces was considered. As a specific example, an ab initio study was made of the electronic structure of the As vacancy in the +1 charge state on the GaAs(110) surface. The structural properties were calculated using the plane-wave pseudopotential method, and the quasi-particle energies were deduced. The calculations showed that the 1a” vacancy state in the band-gap was shifted from 0.06 to 0.65eV above the valence-band maximum, after self-energy correction of the Kohn-Sham eigenvalues.

Quasiparticle Calculations for Point Defects on Semiconductor Surfaces. M.Hedström, A.Schindlmayr, M.Scheffler: Physica Status Solidi B, 2002, 234[1], 346-53