The comparison of defect formation energies of VH in ADP when considering different defect location, supercell size, vdW correction, and hybrid electron exchange potential.
| Parameters | Defect formation energies Ef (eV) |
|---|---|
| VH1, HSE06, 48 atoms | 4.56 |
| VH2, HSE06, 48 atoms | 4.70 |
, PBE, 384 atoms |
3.16 − EF |
, PBE, 48 atoms |
3.12 − EF |
, PBE + vdW, 48 atoms |
2.88 − EF |
, HSE06 + vdW, 48 atoms |
4.33 − EF |
, PBE, 384 atoms
, PBE, 48 atoms
, PBE + vdW, 48 atoms
, HSE06 + vdW, 48 atoms