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 | – | +0.0120^{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} |
^{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.
Giorgi et al. Nanoscale Research Letters 2010 5:469-477 doi:10.1007/s11671-009-9516-2