Summary
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.
Materials
Methods
- multiorbital random-phase approximation (RPA)
- DFT
Keywords
Highlights
- SDW configuration exhibits interlayer antiferromagnetic ordering between top and bottom NiO layers, with the magnetic moment of the middle layer nearly zero.
Conclusions
- SDW wave vector Q≈(±0.7π,0) driven by nesting between α1 and β1 pockets.
- Hund coupling JH is the primary driver of the observed SDW with criterion JH>0.16U.
- Hole doping (δ=-0.4) enhances Fermi surface nesting, leading to a superconducting state with a gap structure similar to that of the high-pressure phase.
Main claims
- At ambient pressure, La4Ni3O10 exhibits a stripe-like SDW with wave vector Q ≈ (±0.7π,0), driven by Hund coupling (JH > 0.16U).
- Evidence: RPA spin susceptibility peaks at Q; eigenvalue analysis shows SDW pattern with antiphase outer layers and node in middle layer.
- Hole doping (δ=-0.4) enhances Fermi surface nesting and leads to a superconducting state with a gap structure similar to the high-pressure phase.
- Evidence: At δ=-0.4, DOS increases and pairing eigenvalue λ≈0.45; gap is concentrated on the α1 pocket of outer-layer dz2 character.
Workflow
- DFT Band Structure and Tight-Binding Model — Low-energy electronic states mainly from Ni dz2 and dx2-y2 orbitals.
- Materials: La4Ni3O10
- Methods: DFT (VASP) with GGA+U (U=3.5 eV); maximally localized Wannier functions
- Observations: 12-orbital TB model; four Fermi pockets: α1, α2 (electron), β1, β2 (hole)
- RPA Spin Susceptibility Calculation — Stripe-like SDW with wave vector Q ≈ (±0.7π,0) arises from nesting of outer-layer dz2 orbitals.
- Materials: La4Ni3O10
- Methods: multiorbital RPA for Hubbard model
- Observations: Maximum spin susceptibility at Q ≈ (±0.7π,0); nesting between α1 and β1 pockets
- SDW Pattern Analysis — SDW has interlayer antiferromagnetic ordering with node in middle layer.
- Materials: La4Ni3O10
- Methods: Eigenvector analysis of spin susceptibility
- Observations: Antiphase between top and bottom outer layers; middle layer nearly zero moment; magnetic moments primarily on dz2 orbitals
- Doping Study and Superconducting Calculation — Hole doping (δ=-0.4) can induce superconductivity at ambient pressure with s-wave-like gap.
- Materials: La4Ni3O10
- Methods: RPA pairing vertex; linearized gap equation (thin-shell method)
- Observations: At δ=-0.4 hole doping, pairing eigenvalue λ≈0.45, gap primarily on α1 pocket