Figure 4

The band structures of Au₂Pb along the Brillouin zone path R–Γ, which undergoes the most obvious change under 1% uniaxial compression. (a) Calculation was done with relaxed structure and without spin-orbital coupling. The loop A and loop B correspond to the outer loop and inner loop in Figure 5a, respectively. (b) Calculation was done with relaxed structure and with spin-orbit coupling. The result is quite similar to a. (c) Calculation was done with the structure under 1% uniaxial compression and with spin-orbit coupling. The point R is still defined by R=(b₁+b₂+b₃)/2, as in the case of relaxed structure. Note that the conduction band and the valence band shift to each other as compared with (b). This Brillouin zone region noticeably responsive to external pressure is referred to as the T-sector hereafter, and will be focused on in the investigations of orbital texture. (d) Comparison of the density of states of the relaxed structure (black curve) and the compressed structure (red curve). Spin-orbit coupling is included. The density of states near the Fermi level (shifted to 0 eV) is enhanced under the applied external pressure.