The calculated defect formation energies of neutral VH1 and VH2 with different functionals.
| Functionals | Defect formation energies Ef (eV) | |
|---|---|---|
| VH1 | VH2 | |
| PBE | 3.06 | 3.44 |
| HSE06 | 4.56 | 4.70 |
| PBE0 | 4.37 | 4.45 |
| HSE03 | 3.94 | 4.19 |
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