Fig. 1: Atomic structure and electronic structures of PM phase NdNiO2.
From: Electronic and magnetic structure of infinite-layer NdNiO2: trace of antiferromagnetic metal
a Atomic structure of tetragonal NdNiO2 and first Brillouin zone. The red and blue lines (labels) denotes the first Brillouin zone of PM phase and (π, π, π) AFM phase, respectively. The high symmetric line for band calculation are Γ(0, 0, 0)-X(0.5, 0, 0)-M(0.5, 0.5, 0)-Γ-Z(0, 0, 0.5)-R(0.5, 0, 0.5)-A(0.5, 0.5, 0.5)-Z. b Orbital resolved band structure of PM phase. The dxy, \({d}_{{z}^{2}}\), dxz+yz, and \({d}_{{x}^{2}-{y}^{2}}\) of Nd (spin-up Ni, spin-down Ni) are marked by black, red, blue, and pick-filled circles. The pz and px+y of O are marked by red, blue, and pick filled circles. The size of circles represents the orbital weights. c Perspective view of Fermi surfaces. LEP and HEP denotes light and heavy electron pocket, respectively. d The comparison between first-principles and Wannier-fitting bands around the Fermi-level. e Top and side view of three maximally localized Wannier functions.
