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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)

From: On the Chemical Origin of the Gap Bowing in (GaAs)1−xGe2x 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 +0.0120a  
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
  1. 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]