Mode-selective phonon effects on magnetism and superconductivity in trilayer nickelates

摘要

该研究利用从头算与功能重整化群计算，考察电子-声子耦合对三层镍酸盐磁性与超导性的影响。作者识别出面外氧呼吸模具有显著电子-声子耦合，并构建了对称分辨且依赖层数的耦合。三层间相对相位产生不同的延迟电子相互作用，从而模式选择性地增强或抑制自旋密度波序与s±波超导。其机制是筛选介导的自旋-声子相互作用跨越多个能标：电子-声子耦合先改变高能电荷屏蔽，再重塑低能磁涨落，最终影响配对。所选模式给出磁性态的负同位素系数，与实验定性一致。该结果揭示了层间声子如何调控电子驱动的有序态，并为理解三层镍酸盐中的同位素效应提供了微观框架。

材料

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方法

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关键词

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亮点

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结论

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主要论断

• Trilayer nickelates host out-of-plane oxygen breathing phonon modes with pronounced electron-phonon coupling, including a trilayer-specific mode involving inner apical oxygen.
  • 证据: DFT phonon dispersion, linewidth, and Eliashberg spectral function show flat A1g branches with large EPC near Gamma.,The text states that the trilayer structure permits out-of-plane motion of the inner apical oxygen, which is forbidden in the bilayer structure.
• The relative phases and layer dependence of EPC generate mode-selective retarded interactions that enhance or suppress SDW order and s± superconductivity.
  • 证据: Symmetry-resolved Holstein and SSH couplings are constructed and integrated out into retarded layer-dependent interactions.,FRG results show that critical scales change demonstrably upon inclusion of EPC and that the effect depends on the phonon mode.
• EPC influences correlated order through a hierarchy in which it modifies high-energy charge screening, reshapes lower-energy magnetic fluctuations, and indirectly affects pairing.
  • 证据: FRG flows and diagrammatic analysis identify distinct high-, intermediate-, and low-scale regimes.,The text states that the pairing vertex is affected only at very low scales where the spin-exchange mechanism provides support for superconductivity.
• Selected phonon modes yield negative isotope coefficients for the magnetic state, qualitatively consistent with experiments on trilayer nickelates.
  • 证据: Calculated isotope coefficients are negative for some modes and positive for others depending on the mode.,The text states that the experimentally observed negative SDW isotope coefficient is compatible with coupling to specific modes or to an appropriate relative inner-layer coupling.
• The sign or magnitude of the isotope coefficient does not directly determine whether EPC enhances or suppresses a transition temperature.
  • 证据: The text states that neither the sign nor the magnitude of the isotope coefficient directly determines whether EPC enhances or suppresses a transition temperature.,A small isotope effect does not exclude a significant EPC contribution to correlated order.
• The calculations predict that oxygen isotope substitution should enhance the superconducting transition temperature if the same EPC mechanism remains operative.
  • 证据: The calculated SDW and superconducting isotope responses share the same qualitative trends.,The text explicitly predicts that substituting O-16 with O-18 should enhance the superconducting transition temperature.

研究流程

• system_selection — The target system is pressurized trilayer La₄Ni₃O₁₀ in its high-symmetry phase.
  • 材料: pressurized La₄Ni₃O₁₀ trilayer nickelate; high-symmetry tetragonal phase
  • 方法: selection of high-pressure regime for study
  • 观察: The study focuses on pressurized trilayer La₄Ni₃O₁₀ in the high-symmetry phase at high pressure to reveal electron-phonon coupling features.
• ab_initio_calculation — Ab initio calculations identify pronounced electron-phonon coupling in nearly flat out-of-plane oxygen breathing modes, including a trilayer-specific inner-apical-oxygen mode.
  • 材料: La₄Ni₃O₁₀; out-of-plane oxygen breathing phonon modes
  • 方法: density functional theory (DFT) calculations; phonon dispersion, linewidth, and Eliashberg spectral function analysis
  • 观察: Two notably flat phonon branches with large Eliashberg spectral weight are found near Gamma.; The modes belong to the A1g irreducible representation and mainly involve out-of-plane oxygen vibrations.; A trilayer-specific mode involving inner apical oxygen motion is allowed by symmetry.
• model_construction — The layer and symmetry structure of the EPC can be represented by Holstein and SSH vertices that yield distinct attractive and repulsive retarded interactions.
  • 材料: trilayer tight-binding model of Ni d_z2 and d_x2-y2 orbitals; Holstein-type and Su-Schrieffer-Heeger-type phonon couplings
  • 方法: construct symmetry-resolved Holstein and SSH couplings; construct layer-dependent coupling parameters
  • 观察: Relative phases of the EPC across the three layers generate intra- and inter-layer density attraction and repulsion.; Different modes correspond to different combinations of coupling components.
• phonon_integration — Integrating out phonons produces layer-dependent retarded interactions that supplement the instantaneous Coulomb interaction.
  • 材料: phonon fields; retarded electron-electron interactions
  • 方法: integrate out phonons to obtain retarded electronic interactions
  • 观察: The resulting retarded interactions include intra-layer and inter-layer terms whose signs depend on the mode and layer structure.
• frg_calculation — FRG calculations show that EPC causes mode-selective changes in the SDW and s± superconducting critical scales within a spin-fluctuation-mediated pairing picture.
  • 材料: trilayer multiorbital Hubbard-Holstein model; Coulomb interactions and phonon-mediated interactions
  • 方法: functional renormalization group (FRG); divERGe library with TUFRG backend; flow of the two-particle vertex in pairing, direct particle-hole, and crossed particle-hole channels
  • 观察: The phase diagram is dominated by incommensurate mirror-odd spin-density-wave order and s±-wave superconductivity.; Including EPC changes the critical FRG scale demonstrably.; Inter-channel feedback between charge, spin, and pairing fluctuations is retained.
• isotope_analysis — Mode-dependent isotope coefficients, including negative values for selected modes, arise from the layer-resolved EPC and are not simply tied to whether EPC enhances or suppresses the transition scale.
  • 材料: oxygen isotope substitution; critical scales for SDW and s± superconductivity
  • 方法: calculate isotope coefficient from critical-scale shift with mass and frequency scaling; sweep the inner-layer EPC parameter
  • 观察: Some phonon modes give positive isotope coefficients, while others give negative coefficients.; The superconducting and SDW isotope responses share qualitative trends.; Changing the relative inner-layer coupling can change the isotope coefficient through zero.
• mechanism_interpretation — A screening-mediated spin-phonon interplay across a hierarchy of energy scales explains how phonons modify magnetism and superconductivity.
  • 材料: FRG flow data; diagrammatic contributions
  • 方法: diagrammatic analysis; separation into energy-scale regimes I-III; comparison of nonzero and vanishing EPC
  • 观察: At high scales EPC plays almost no role.; At intermediate scales EPC modifies charge screening and thereby reshapes spin-exchange fluctuations.; At low scales pairing is affected indirectly through spin fluctuations.