Figure 12.
Kohn−Sham energy levels of neutral VO defects in a HAP supercell at the k = Γ point. The defect structure I is also representative of structures II and III (see text). The latter have gap states that deviate from those of VO(I) by less than 0.2 eV [33]. Adapted with permission from [8]. (Copyright (2019) American Chemical Society).
