Fig. 4: Band structure of Sr2RuO4 superconductors.
From: Orbital-order as the driving mechanism for superconductivity in ruthenates
a Band structure of the FM ground state of Sr2RuO4 (Cmca symmetry) unfolded to primitive I4/mmm cell and projected on O (blue), Sr (green), Ru dxy (red), dxz+dyz (grey) and dx2-y2 and dz2 (orange) states. Majority (left panel) and minority (right panel) are reported. b Band splitting ∆Eg induced by freezing a displacement uJTD of 0.066 Å/atom associated with the JTD Q2 -type mode in Sr2RuO4 ground state. c Evolution of ∆Eg as a function of the displacement uJTD (Å per atom) associated with the JTD Q2 -type mode. The computed REPME is D = 7.76 eV. Å−1. d Total density of states (in states/eV/f.u/spin, grey area) as a function of the energy using the DFT calculation (lower part) and atomic-like Wannier functions (upper part). The WFs allow to extract the contributions from the sole dxz and dyz orbitals (red line). The contribution from each dxz or dyz band is then of N(EF) = 0.291 states/eV/Ru/spin/band. The k-mesh is sampled with 12x12x4 points for the DFT calculation and with 256x256x64 points for the WFs.
