Electronic structure, formation energies, transition levels, and concentration of intrinsic
defects in wurtzite ZnO are investigated by the projector augmented wave method in the
generalized gradient approximation. Interstitials, vacancies, and antisites at different
charge states are considered. Convergence of the formation energies of various
intrinsic point defects is carefully checked, and comparison with earlier results
is made and discussed. Even though there exists a difference for the calculated
formation energies of certain defects, our calculations also show that oxygen and zinc
vacancies are the dominant intrinsic donor and acceptor defects in ZnO, indicating
a consistency among results by different methods. The oxygen vacancy is not
expected to be the main source of strong n-type conductivity in the unintentionally
doped ZnO, due to its deep level in the bandgap, but it must be the origin of the
experimentally observed visible photoluminescence band centred between 2.3 and 2.5 eV.