• Accepted Paper

Electronic structure, quasiparticle renormalizations, and magnetic correlations in the alternating single-layer bilayer nickelate La5Ni3O11

I. V. Leonov

Phys. Rev. B - Accepted 29 October, 2026

DOI: https://doi.org/10.1103/4dmx-knsn

Abstract

Using the DFT+dynamical mean-field theory (DFT+DMFT) method we study the normal-state electronic structure, orbital-dependent quasiparticle renormalizations, Fermi surface, and magnetic correlations in the recently discovered alternating single-layer bilayer hybrid Raddlesden-Popper nickelate superconductor La5Ni3O11 (1212-LNO). Our results for the DFT+DMFT electronic states exhibit qualitative differences for the structurally distinct single-layer and bilayer Ni ions, implying the importance of confinement and orbital-dependent correlations. The partially occupied Ni eg electronic states originating from the bilayer Ni ions form strongly renormalized quasiparticle bands with a large enhancement factor m*/m∼3.5 and 4.2 for the Ni x2−y2 and 3z2−r2 orbitals, respectively, implying the proximity of the Ni 3d states to orbital-dependent localization. Moreover, the eg states of the single-layer Ni ions exhibit an orbital-selective Mott insulating state, with a narrow energy gap for the Ni 3z2−r2 states and metallic, strongly incoherent (non-Fermi-liquid) Ni x2−y2 ones. Our analysis of magnetic correlations suggests the formation of intertwined spin and charge density wave stripes in the bilayer NiO6 slab, in close similarity to the double-layer material. We refine two major instabilities, a leading one is associated with a propagating wave vector ${\bf Q}=(\frac{1}{3},\frac{1}{3})$ ({associated, e.g., with anup-down-0" spin pattern ord8–d8–d8L_’’ charge-density wave with Ni d8L_ ions bonded in an interlayer spin polaron}), competing with the bicollinear (14,14) (``up-up-down-down") stripe state. In contrast, the single-layer Ni 3d electrons exhibit instability toward the N'eel-type magnetic state. Under pressure, 1212-LNO undergoes an orbital-selective Mott insulator-to-metal phase transition, associated with metallization of the single-layer Ni eg states. As a result, the single-layer Ni eg bands exhibit non-Fermi-liquid (bad metal) behavior with strongly incoherent spectral weights near the Fermi level. We note that correlation effects result in a remarkable reconstruction of the symmetry and strength of magnetic correlations as compared to that obtained within DFT. In fact, we observe a crossover from single-layer (as obtained within DFT) to double-layer dominated magnetic correlations.

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