Fig. 3: Jahn-Teller effect in Sr2RuO4.
From: Orbital-order as the driving mechanism for superconductivity in ruthenates
a Energy gain ∆E (in mev/f.u) associated with the condensation of different amplitude QJTD (in Å/f.u) of the Q2-type JTD in Sr2RuO4 for the NM (red filled squares), FM (blue filled circles), AFM-C (green filled diamonds) and FM with a negative Pressure (FM-nP, orange filled circles) starting from an undistorted I4/mmm cell. b Density of states of Ru t2g states in the minority spin channel for the FM (upper part, blue filled area), FM + negative pressure (upper part, green line), and AFM-C order (lower panel, green filled area) within a totally undistorted I4/mmm cell. c Density of states (in states/eV/f.u) for spin up (positive values) and spin down (negative values) channels as a function of the energy (in eV) projected on Ru t2g (black line) and O p (blue filled area) states in Sr2RuO4 ground state with the AFM-C order. d Partial charge density map associated with states around the Fermi level indicated by the orange area in (c) for Sr2RuO4 with the AFM-C order.
