Extended Data Fig. 8: DFT + U calculated electronic structures.
From: Interstitial oxygen order and its competition with superconductivity in La2PrNi2O7+δ
a-d, Projected band structures and projected density of states (PDOS) for AG phase La2PrNi2O7 at 0 GPa (a) and 30 GPa (b), HPO phase La2PrNi2O7.23 at 0 GPa (c) and 30 GPa (d), respectively. Experimental crystal structures from Supplementary Table 2 and Supplementary Table 1 were used for panels a and c, respectively. We compared the bands with those from DFT-relaxed structures at 0 GPa, and found no obvious difference. Red arrows indicate the energy of the PDOS peaks at the band edge of bonding dz2 orbitals. Black arrows denote states associated with interstitial oxygens. e-h, Two-dimensional Fermi surfaces for panels a-d, respectively. Different colors represent distinct band indices.
