Density-functional theory calculations of intrinsic point defect properties in zinc oxide were performed in order to counter the influence of finite-size effects and an improper description of the band structure. The generalized gradient approximation with empirical self-interaction corrections was used to correct for the over-estimation of covalency which was intrinsic to generalized gradient approximation density-functional theory calculations. Elastic as well as electrostatic image interactions were accounted for by applying extensive finite-size scaling and compensating charge corrections. Size-corrected formation enthalpies and volumes as well as their charge-state dependence were deduced. The results partially confirmed earlier calculations, but revealed a larger number of transition levels. For both the Zn interstitial as well as the O vacancy, the transition levels were close to the conduction band minimum. The Zn vacancy exhibited a transition which was close to the valence band maximum, and another one near to the middle of the calculated band-gap. For O interstitials, transition levels occurred near to both the valence band maximum and the conduction band minimum.

First-Principles Study of Intrinsic Point Defects in ZnO - Role of Band Structure, Volume Relaxation and Finite-Size Effects. Erhart, P., Albe, K., Klein, A.: Physical Review B, 2006, 73[20], 205203