Comment on “Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors”

Figure 1

The calculated formation energy of (a) $V_{\mathrm{Si}}$ in Si and (b) $V_{\mathrm{O}}$ in ZnO, using the procedures in Ref. [1], with (w) the corrections, and in the jellium model. (c) The band structure of $V_{\mathrm{Si}}$ in the 64-atom Si supercell. (d) The band structure of $V_{\mathrm{O}}$ in the 96-atom ZnO supercell. Insets show the charge distributions of the states designated by the arrows. The red dashed lines in (c) and (d) indicate the host VBM and CBM positions.