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. 2024 Nov 16;9(48):47710–47718. doi: 10.1021/acsomega.4c07598

Figure 3.

Figure 3

Bulk BAs electronic band structures computed within the PBE (black solid curves) and HSE06 (red dashed curves) levels of approximation at different hydrostatic pressures: (a) 0, (b) 44, (c) 88, and (d) 103 GPa. (e) Band gap energy as a function of the applied hydrostatic pressure by taking the real indirect band gap energy of the system, i.e., for an energetic difference between the VBM at Γ-point and the CBM at X-point, and (f) energetic difference from Γ to Γ, from X to X, and from W to W high-symmetry points.