Figure 3
Illustration: Carin Cain

Figure 3: Calculations of the spin-density (green) of a Zn vacancy (VZn) in ZnO in the triplet state (S=1) in standard density-functional theory (DFT) (left) and after a correction (CONL) (right) show how uncorrected DFT predicts too delocalized spins. Consequently, the defect-defect wave function overlap and the resulting ferromagnetic coupling are strongly overestimated [68].