From: On the Chemical Origin of the Gap Bowing in (GaAs)_{1−x}Ge_{2x} Alloys: A Combined DFT–QSGW Study
LDA BANDGAP (eV) | QSGW BANDGAP (eV) | ||||||||
---|---|---|---|---|---|---|---|---|---|
Γ | L | X | Γ | L | X | ||||
QSGW | Exp | QSGW | Exp | QSGW | Exp | ||||
GaAs (dir.) | 0.23 | 0.75 | 1.43 | 1.47 | 1.52^{a} | 1.73 | 1.80^{a} | 1.84 | 1.98^{a} |
Ge (indir) | −0.22 | −0.04 | 0.55 | 0.94 | 0.90^{b} | 0.74 | 0.74^{b} | 1.06 | 1.09^{b} |