fig4

Figure 4. Partial charge density (PCD) of the [V_Cd-Te_Cd] complex. Atom Te₃₃ is the Te_Cd antisite center, and the light pink sphere marks the V_Cd site. The yellow translucent regions at the 0.005 isosurface around Te₃₃ show charge localization on both the Te antisite atom and its four surrounding Te atoms. This indicates that the defect level originates from the Te antisite atom's electrons combined with the ligand effect induced by the defect.