Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La$_3$Ni$_2$O$_7$ under pressure

Abstract

Using \emph{ab initio} band structure and DFT+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 La$_3$Ni$_2$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 $3z^2-r^2$ and $x^2-y^2$ orbitals, respectively, in agreement with experimental estimates. Our results for the {\bf k}-dependent spectral functions and Fermi surfaces show significant incoherence of the Ni $3z^2-r^2$ states, implying the proximity of the Ni $3d$ states to orbital-dependent localization. Our analysis of the static magnetic susceptibility suggests the possible formation of the spin and charge (or bond) density wave stripe states.