VASP/PBEsol geometry equilibration followed by HSE06 electronic band structure and density of states.
NiHITP/Ni3(HITP)2 DFT model · Model
Starting from experimental crystal structure; 500 eV cutoff; 2 x 2 x 4 k-grid; explicit k-paths.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| NiHITP DFT plane-wave cutoff | 500 eV cutoff | — | — | Caption Exact Reported | SI p.7 · Supplementary Figure 3 · SI Figure 3 |
| NiHITP calculated Fermi-level crossing | The Fermi level crosses the band for the Gamma to A direction. | — | — | Caption Qualitative | SI p.7 · Supplementary Figure 3 · SI Figure 3 |