Table 2 |
|||
| The energy difference (ΔE, per unit, eV) between ZB and WZ polymorphs of GaAs, lattice constant, a, and bulk moduli B(GPa) of GaAs (ZB) and Ge (diamond) | |||
| 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 | – | +0.0120a | |
| B | 75.7b, 77.1e | 73.3c, 79.4c | |
| Lattice constant (Å) | a = 5.654a, 5.53b5.508e, 5.644k | a = 3.912, c = 6.441aa = 3.912, c = 6.407b | a = 5.58c, 5.53c |
| Previous study (GGA) | |||
| B | 59.96h | 55.9c | |
| Lattice constant (Å) | a = 5.74h, 5.722i | a = 3.540, c = 6.308l | a = 5.78c |
| Experimentally | |||
| ΔE | – | +0.0117k | |
| B | 77f | 75d | |
| Lattice constant (Å) | a = 5.649f, 5.65g | a = 5.678j, 5.66d | |
a Ref. [47], b Ref. [3], c Ref. [48], d Ref. [2], e Ref. [49], f Ref. [50], g Ref. [51]h Ref. [52], i Ref. [53], j Ref. [54], k Ref. [55], l Ref. [56]
Giorgi et al. Nanoscale Research Letters 2010 5:469 doi:10.1186/1556-276X-5-469
