Table 2 Occupations of d orbitals computed with the DFT and DFT+U approaches, with the atomic orbitals as projectors, and with the DFT+U(WF) approach that uses a Wannier functions-based representation as projectors of the d orbitals
From: Low-spin state of Fe in Fe-doped NiOOH electrocatalysts
β-Ni(OH)2 | β-NiOOH | Fe-doped β-NiOOH | ||
|---|---|---|---|---|
Ni2+ | Ni3+ | \({{{{{{{{\rm{Fe}}}}}}}}}_{{{{{{{{\rm{HS}}}}}}}}}^{3+}\) | \({{{{{{{{\rm{Fe}}}}}}}}}_{{{{{{{{\rm{LS}}}}}}}}}^{3+}\) | |
DFT | 8.4 | 8.6 | 6.3 | 7.0 |
DFT+U | 8.4 | 8.5 | 6.2 | 6.6 |
DFT+U(WF) | 8.0 | 6.9 | 4.8 | 5.0 |
Expected | 8.0 | 7.0 | 5.0 | 5.0 |
