Electronic bandgap energies (in eV) at the different points in the BZ and lattice parameters for each pseudopotential used. For the bandgap values, Indirect (I) is for ΓY valence to the ΓX conduction valley and Direct (D) is for the ΓY valleys.
Pseudo | Bandgap | ΓX | ΓY | Γ | a (Å) | b (Å) |
---|---|---|---|---|---|---|
PAW | 1.50 (D) | 1.71 | 1.50 | 1.85 | 4.12 | 4.25 |
SL | 1.39 (I) | 1.66 | 1.51 | 1.81 | 4.08 | 4.21 |