Figure 11.

Electron density isosurfaces from the highest occupied Kohn−Sham level of neutral V_O defects in HAP. The density of V_O(III) in (a) is representative of V_O(I) and V_O(II) as well. The density of V_O(IV) in (b) shows the case of a missing O(IV) atom, leaving an isolated H atom in the OH channel. The density of extended charged defects V_O(A) and V_O(B) are shown in (c,d) (description is in text). Isosurfaces are drawn at constant electron density n = 0.001 Å⁻³. Reprinted with permission from [8]. Copyright (2019) American Chemical Society. (e) Lowest unoccupied Kohn-Sham state (bottom of the conduction band) of a HAP at k = G. Blue and red isosurfaces represent y(r) = +0.02 and y(r) = 0.02 phases of the wave function, respectively. All atoms are shown in white. Reprinted with permission from [7]. (Adapted with permission from [7]. CCC (2018) AIP Publishing).