Electronic structure and magnetic correlations in the trilayer nickelate superconductor La₄Ni₃O₁₀ under pressure

摘要

It has been recently shown that under pressure trilayer Ruddlesden-Popper nickelate La₄⁢Ni₃⁢O₁₀ (LNO) becomes superconducting below a critical temperature ≈20 K, in addition to the infinite-layer and bilayer systems. Motivated by this observation, we explore the effects of electron correlations on its electronic structure and magnetic properties using the advanced density functional theory plus dynamical mean-field theory approach. Our results for the normal-state electronic structure and correlation effects in LNO show much in common with the infinite-layer and bilayer nickelates, with remarkable site- and orbital-dependent renormalizations of the Ni₃⁢𝑑 bands and notable incoherence of the Ni 𝑑3⁢𝑧2−𝑟2 states, caused by correlation effects. Our analysis of the Fermi surface and magnetic correlations suggests the emergence of competing spin and charge stripe states, implying the importance of in-plane spin fluctuations to explain superconductivity in this material.

材料

• La₄Ni₃O₁₀

方法

• DFT
• DMFT

关键词

• electron correlations
• magnetic correlations
• spin fluctuations
• charge stripes
• site and orbital dependent renormalizations
• incoherence

亮点

• The results show much in common with infinite-layer and bilayer nickelates.

结论

• The normal-state electronic structure shows remarkable site- and orbital-dependent renormalizations of the Ni 3d bands and notable incoherence of the Ni d3z2-r2 states caused by correlation effects.
• Fermi surface and magnetic correlations suggest competing spin and charge stripe states, implying the importance of in-plane spin fluctuations to explain superconductivity.

主要论断

• The normal-state electronic structure of pressurized La₄Ni₃O₁₀ shows site- and orbital-dependent renormalizations and incoherence of Ni dz2 states, with stronger correlations in the outer Ni sites.
  • 证据: DFT+DMFT self-energies show larger ImΣ for outer Ni dz2; mass enhancement m*/m ≈ 2.5 for outer dz2 vs 1.9 for inner; local spin correlations also stronger in outer.
• The Fermi surface and magnetic susceptibility suggest competing spin and charge stripe states, implying in-plane spin fluctuations play a key role in superconductivity.
  • 证据: χ(q) has maxima at incommensurate wave vectors (0.3 0 0), (0.5 0.31 0), (0.31 0.31 0) for outer Ni; multiple competing instabilities.

研究流程

• DFT+DMFT Calculations — Electronic structure shares common features with infinite-layer and bilayer nickelates.
  • 材料: La₄Ni₃O₁₀
  • 方法: DFT (Quantum ESPRESSO) + DMFT; CTQMC solver; full charge self-consistent
  • 观察: Spectral functions show band renormalization and incoherence; Ni eg states near Fermi level; flat dz2 bands
• Self-Energy and Mass Enhancement Analysis — Site- and orbital selective localization of Ni 3d electrons.
  • 材料: La₄Ni₃O₁₀
  • 方法: ImΣ(iω) on Matsubara axis; analytic continuation via Padé
  • 观察: Orbital-dependent damping; m*/m ≈ 1.9-2.5 for eg; stronger correlations in outer layer dz2
• Fermi Surface and Nesting Analysis — Multiple competing spin and charge stripe states emerge, suggesting importance of in-plane spin fluctuations for superconductivity.
  • 材料: La₄Ni₃O₁₀
  • 方法: k-resolved spectral function at ω=0; static magnetic susceptibility χ(q) from particle-hole bubble
  • 观察: FS has electron pockets at Γ and three hole pockets at M; χ(q) shows multiple maxima at incommensurate wave vectors