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 La3Ni2O7 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∼3 and 2.3 for the Ni 3z2−r2 and x2−y2 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 3z2−r2 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.
@article{arxiv.2306.14841,
title = {Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La$_3$Ni$_2$O$_7$ under pressure},
author = {D. A. Shilenko and I. V. Leonov},
journal= {arXiv preprint arXiv:2306.14841},
year = {2023}
}