Table 1.
Solid | Transition | PBE | PBE0 | PBE00 | Expt. |
---|---|---|---|---|---|
Ar | Γ→Γ | 8.69 | 11.09 | 11.11 | 14.2 |
C | Γ→Γ | 5.59 | 7.69 | 7.64 | 7.3 |
Γ→X | 4.76 | 6.64 | 6.59 | ||
Γ→L | 8.46 | 10.76 | 10.73 | ||
Si | Γ→Γ | 2.56 | 3.95 | 3.90 | 3.4 |
Γ→X | 0.71 | 1.91 | 1.87 | ||
Γ→L | 1.53 | 2.86 | 2.80 | 2.4 | |
GaAs | Γ→Γ | 0.53 | 1.99 | 1.87 | 1.63 |
Γ→X | 1.46 | 2.66 | 2.65 | 2.18, 2.01 | |
Γ→L | 1.01 | 2.35 | 2.29 | 1.84, 1.85 | |
MgO | Γ→Γ | 4.79 | 7.23 | 7.23 | 7.7 |
Γ→X | 9.16 | 11.58 | 11.65 | ||
Γ→L | 7.95 | 10.43 | 10.48 | ||
NaCl | Γ→Γ | 5.22 | 7.29 | 7.28 | 8.5 |
Γ→X | 7.59 | 9.80 | 9.80 | ||
Γ→L | 7.33 | 9.40 | 9.40 | ||
Cu2O | Γ→Γ | 0.53 | 2.77 | 2.68 | 2.17 |
MnO | Γ→Γ | 1.47 | 4.23 | 4.04 | |
NiO | Γ→Γ | 2.41 | 6.07 | 5.91 |