Table 2.
KS (PBE) and OEP/KS and GKS (PBE0) band gap g and fundamental energy gaps G of solid AlAs, calculated according to Eq. 1 with orbitals of the neutral N-electron system Gnon-SCF, or with orbitals of separate self-consistent calculations of N-, (N −1)-, and (N + 1)- electron systems GSCF, in electron volts, as described in the text
| PBE | PBE0 | ||||||
| Grid size | g | Gnon-SCF | GSCF | gOEP | g | Gnon-SCF | GSCF |
| 2 × 2 × 2 | 1.162 | 1.164 | 1.131 | 1.276 | 2.669 | 2.681 | 2.645 |
| 4 × 4 × 4 | 1.321 | 1.324 | 1.321 | 1.490 | 2.635 | 2.639 | 2.638 |
| 6 × 6 × 6 | 1.345 | 1.346 | 1.344 | 1.526 | 2.598 | 2.599 | 2.599 |
| 8 × 8 × 8 | 1.349 | 1.349 | 1.348 | 1.534 | 2.583 | 2.584 | 2.584 |
| 10 × 10 × 10 | 1.349 | 1.349 | 1.349 | 1.537 | 2.577 | 2.577 | 2.577 |
| 12 × 12 × 12 | 1.349 | 1.349 | 1.349 | 1.536 | 2.575 | 2.575 | 2.575 |
The experimental band gap (52) of AlAs is 2.23 eV.