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. 2012 Jan 30;376(6-7):879–882. doi: 10.1016/j.physleta.2012.01.022

Table 1.

Transition energies (in eV) obtained with the PBE, PBE0, and PBE00 methods. The experimental value for Cu2O is from Ref. [41]. See Table I of Ref. [36] for the other solids.

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