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

PBEPBE0
Grid sizegGnon-SCFGSCFgOEPgGnon-SCFGSCF
2 × 2 × 21.1621.1641.1311.2762.6692.6812.645
4 × 4 × 41.3211.3241.3211.4902.6352.6392.638
6 × 6 × 61.3451.3461.3441.5262.5982.5992.599
8 × 8 × 81.3491.3491.3481.5342.5832.5842.584
10 × 10 × 101.3491.3491.3491.5372.5772.5772.577
12 × 12 × 121.3491.3491.3491.5362.5752.5752.575
  • The experimental band gap (52) of AlAs is 2.23 eV.