  We propose a new method for calculating optical defect levels and
thermodynamic charge-transition levels of point defects in semiconductors,
which includes quasiparticle corrections to the Kohn-Sham eigenvalues of
density-functional theory. Its applicability is demonstrated for anion
vacancies at the (110) surfaces of III-V semiconductors. We find the (+/0)
charge-transition level to be 0.49 eV above the surface valence-band maximum
for GaAs(110) and 0.82 eV for InP(110). The results show a clear improvement
over the local-density approximation and agree closely with an experimental
analysis.

Materials Science