Figure 2.

(a) Orbital-projected electronic band structure of bulk BAs at ambient pressure, presenting the different orbital-resolved contributions: As s-orbital (red circle), As p-orbital (light green circle), B s-orbital (black circle), and B p-orbital (blue circle). (b) BAs orbital-projected density of states (DOS) related to the band structure of the panel (a): As s-orbital (red line), As p-orbital (light green line), B s-orbital (black line), and B p-orbital (blue line). The Fermi energy level is set at 0 eV, and both calculations are done at the PBE level.