Using ab initio band structure and $\mathrm{DFT}+\mathrm{dynamical}$ mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently discovered double-layer perovskite superconductor ${\mathrm{La}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$ under pressure. Our results suggest the formation of a negative charge transfer mixed-valence state with the Ni valence close to $1.75+$. We find a remarkable orbital-selective renormalization of the Ni $3d$ bands, with $m^{*}/m\sim 3$ and 2.3 for the Ni $3z^2\text{−}{r}^2$ and $x^2\text{−}{y}^2$ orbitals, respectively, in agreement with experimental estimates. Our results for the $k$-dependent spectral functions and Fermi surfaces show significant incoherence of the Ni $3z^2\text{−}{r}^2$ states, implying the proximity of the Ni $3d$ states to orbital-dependent localization. Based on our analysis of the static magnetic susceptibility, we propose the possible formation of the spin and charge (or bond) density wave stripe states in high-pressure ${\mathrm{La}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$.

• Received 29 June 2023
• Revised 31 July 2023
• Accepted 22 August 2023

DOI:https://doi.org/10.1103/PhysRevB.108.125105