Figure 3.

Orbital resolved band structures of LaNiO₂ and NdNiO₂ in parent phase and 20% hole doping

(A) Band structure of LaNiO₂ from the first-principles (solid lines). The band structure of the seven-orbital model is superposed, where the Wannier-orbital weight is represented by the thickness of lines with color-coded orbital characters. Adapted from Sakakibara et al.⁹⁷

(B) DFT band structure of NdNiO₂. Adapted from Lechermann et al.⁹⁵ Right panels display cross sections of the Fermi surfaces at k_z = 0 (left) and k_z = π (right), where the red and blue lines depict Ni and La/Nd-dominant Fermi surfaces, respectively. Undoped and 20% hole doped cases are plotted by solid lines and dashed lines, respectively. The Fermi surfaces of La-112 and Nd-112 are adapted from Sakakibara et al.⁹⁷ and Petocchi et al.⁹⁹, respectively.