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Converged Hubbard parameters for the crystal cell of α-Fe2O3 (AFM-1 configuration) calculated from first principles using DFPT
| Method | Hubbard manifolds | Hubbard Parameter (eV) | |
|---|---|---|---|
| DFT + U | NAO | U | 4.062 |
| OAO | U | 5.126 | |
| DFT + U + V | NAO | U | 4.926 |
| V | 1.641/1.110 | ||
| OAO | U | 5.425 | |
| V | 0.861/0.618 | ||
