Figure 6.

Band structures of the perfect ZnO crystal, of the O vacancy (V_O) in neutral and 2+ charge states and of the Zn interstitial at the octahedral site (Zn_i) in the neutral charge state, obtained using the HSE (a=0.375) hybrid functional and 4 × 4 × 3 supercells containing 192 atoms (and a defect) [44]. Squared wavefunctions of states designated by the arrows, and plotted in the middle of (0001) Zn and O planes adjacent to the defects, are shown below, together with projected Zn and O atom positions denoted with green and yellow circles, respectively.