VASP DFT, PBE-GGA, PAW
Ag-BHT crystal-structure DFT model · Model
Plane-wave cutoff 550 eV; uniform 3x5x11 Monkhorst-Pack k-point mesh; band structure plotted along high-symmetry points.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| calculated band gap between conduction and valence bands | about 0.8 eV | — | — | Text Approximate | p003 / 15155 · Results and discussion · Figure 4c,d |
| plane-wave energy cutoff | 550 eV | — | — | Text Exact Reported | S7 · Calculation detail |
| Fermi-level position | Fermi level cuts valence band | — | — | Text Qualitative | p003 / 15155 · Results and discussion · Figure 4c,d |
| projected DOS near Fermi level | only Ag and S orbital contributions near the Fermi level; no C contribution reflected | — | — | Text Qualitative | p004 / 15156 · Results and discussion · Figure S16 |