Spin-density wave and superconductivity in La4Ni3O10 under ambient pressure

Abstract

High-pressure studies have revealed superconductivity in La4Ni3O10, sparking interest in its ambient-pressure properties and the underlying electronic correlations. Motivated by experimental observations of an incommensurate spin-density wave (SDW) at ambient pressure, we investigate the SDW characteristics and possible superconductivity in La4Ni3O10 using a multiorbital random-phase approximation (RPA). Starting with a 12-orbital tight-binding model derived from density functional theory (DFT) calculations, we include Hubbard interactions to explore the interplay between electronic correlations and magnetic instabilities. Our analysis reveals a stripe-like SDW with a wave vector Q≈(±0.7π,0), suggesting a possible density wave instability in agreement with experiments. This configuration is driven by nesting between the α1 pocket, primarily contributed by the outer-layer Ni dz2 orbitals, and the β1 pocket, contributed by both the dz2 and dx2−y2 orbitals of the outer layer. It exhibits interlayer antiferromagnetic ordering between the top and bottom NiO layers, with the magnetic moment of the middle layer being nearly zero. We demonstrate that the Hund coupling JH is the primary driver of the observed SDW and determine the specific criterion: JH>0.16U. Building upon our findings on the SDW mechanism, we further demonstrate that hole doping (δ=−0.4) enhances Fermi surface nesting, leading to the emergence of a superconducting state with a gap structure similar to that of the high-pressure phase.

Source-reported materials — not catalogue approval

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