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Calculated Bader charges of V and H atoms in two stable VH2 crystals.
| Phase | Pressure(GPa) | Atom | Charge value (e) | δ(e) |
|---|---|---|---|---|
| Fm-3m | 0 | V | 3.92 | 1.08 |
| H | 1.54 | −0.54 | ||
| Pnma | 100 | V | 4.08 | 0.92 |
| H | 1.46 | −0.46 |
δ represents the amount of charge transferred from V atom to H atom.
