From: On the Chemical Origin of the Gap Bowing in (GaAs)_{1−x}Ge_{2x} Alloys: A Combined DFT–QSGW Study
GaAs (ZB) 216, F-43 m, Z = 4 | GaAs (WZ) 186, P 63 mc, Z = 2 | Ge (cubic) 227, Fd-3m, Z = 8 | |
---|---|---|---|
This study, PAW/LDA | |||
ΔE | – | +0.06 | – |
B | 66.14 | 71.8 | |
Lattice constant (Å) | a = 5.605 | a = 3.917, b = 3.886c = 6.505 | a = 5.612 |
This study, PAW/GGA | |||
ΔE | – | +0.03 | – |
B | 79.01 | 71.0 | |
Lattice constant (Å) | a = 5.739 | a = 4.040, c = 6.668 | a = 5.747 |
Previous study (LDA) | |||
ΔE | – | +0.0120^{a} | |
B | 75.7^{b}, 77.1^{e} | 73.3^{c}, 79.4^{c} | |
Lattice constant (Å) | a = 5.654^{a}, 5.53^{b}5.508^{e}, 5.644^{k} | a = 3.912, c = 6.441^{a}a = 3.912, c = 6.407^{b} | a = 5.58^{c}, 5.53^{c} |
Previous study (GGA) | |||
B | 59.96^{h} | 55.9^{c} | |
Lattice constant (Å) | a = 5.74^{h}, 5.722^{i} | a = 3.540, c = 6.308^{l} | a = 5.78^{c} |
Experimentally | |||
ΔE | – | +0.0117^{k} | |
B | 77^{f} | 75^{d} | |
Lattice constant (Å) | a = 5.649^{f}, 5.65^{g} | a = 5.678^{j}, 5.66^{d} |