Electronic structure and magnetic correlations in the epitaxially strained bilayer nickelate La$_3$Ni$_2$O$_{7}$

Abstract

Using the DFT+dynamical mean-field theory method we study the effects of electron-electron correlations and epitaxial strain of the crystal structure on the normal-state electronic structure, quasiparticle band renormalizations, Fermi surface, and magnetic correlations of the bilayer Ruddlesden-Popper nickelate La$_3$Ni$_2$O$_7$ (LNO). Our results exhibit a remarkable orbital-selective renormalization and strong incoherence of the Ni $3d$ bands, pointing to the proximity of the Ni $x^2-y^2$ and $3z^2-r^2$ states to orbital-selective localization. The electronic properties of LNO show a high sensitivity to the in-plane strain. We note that both a tensile and a moderate compressive strain (up to about $-2$\%) yield a significant enhancement of magnetic correlations compared to the unstrained LNO. Under a large compressive strain of about $-4$\%, we observe a Lifshitz transition characterized by the disappearance of the $γ$ Fermi surface sheet, which is associated with a nearly fully occupied, shallow flat-band of the bonding Ni $3z^2-r^2$ orbital character. As a result, we observe a sharp decrease of magnetic correlations, implying suppression of superconductivity. Overall, our results support the picture of spin- and change-density-wave stripe instability driven by the Fermi surface nesting in LNO. Our results suggest that both pressure and strain can effectively tune (suppress or enhance) spin-change-density-wave ordering, giving rise to enhanced spin fluctuations.