Table 1 |
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| Left, LDA calculated bandgaps (LMTO 36, Spin–Orbit effects included) for Γ, XL points for GaAs and Ge Right, QSGW bandgaps for the same points in Ge and GaAs (eV, 0 K), compared with measured values at 0 K. The self-energy was scaled by a factor 0.8, as described in the text. Raw (unscaled) QSGW levels are slightly larger than experiment | |||||||||
| LDA BANDGAP (eV) | QSGWBANDGAP (eV) | ||||||||
| Γ | L | X | Γ | L | X | ||||
| QSGW | Exp | QSGW | Exp | QSGW | Exp | ||||
| GaAs (dir.) | 0.23 | 0.75 | 1.43 | 1.47 | 1.52a | 1.73 | 1.80a | 1.84 | 1.98a |
| Ge (indir) | −0.22 | −0.04 | 0.55 | 0.94 | 0.90b | 0.74 | 0.74b | 1.06 | 1.09b |
a Inferred from ellipsometry data in Ref. [45], using the QSGW Γ-X dispersion in the valence band (−3.37 eV)
b Inferred from ellipsometry data in Ref. [46], using the QSGW Γ-X dispersion in the valence band (−3.98 eV)
Giorgi et al. Nanoscale Research Letters 2010 5:469 doi:10.1186/1556-276X-5-469