来源 自动抓取
作者 Yan Peng, Rui Peng, Mi Jiang
arXiv / 出版方 https://arxiv.org/abs/2603.20705
PDF https://arxiv.org/pdf/2603.20705
相关度评分 4.048
主分类 cond-mat.str-el
发布日期 2026-03-24
研究范式 理论研究
样品形态 未知

摘要

本研究采用行列式量子蒙特卡罗方法，在三轨道Emery模型基础上加入具有三维色散的间隙s轨道，模拟无限层镍酸盐的低能电子结构。大规模计算发现：强关联效应显著缩小了间隙s轨道产生的电子口袋，但在20%空穴掺杂下口袋仍存续，大小与ARPES实验观测相当；dx2-y2轨道色散受到强烈重正化，沿k_z方向的弱色散与实验一致。此外，与常规三轨道模型相比，引入s轨道后系统的短程反铁磁关联明显增强。这些结果揭示了强关联和多轨道效应在决定无限层镍酸盐低能电子态和自旋关联中的关键作用，表明必须在实际多轨道框架中处理相互作用驱动的多体物理。

材料

方法

关键词

  • interstitial s orbital
  • strong electronic correlations
  • electron pocket
  • antiferromagnetic correlations
  • multi orbital effects

亮点

  • Demonstrates necessity of treating interaction-driven many-body physics within a realistic multi-orbital framework.
  • Reproduces key ARPES observations such as weak k_z dispersion and persistent electron pocket.

结论

  • The interstitial s-orbital-derived electron pocket is significantly reduced by strong interactions but persists at 20% hole doping, size comparable to ARPES observations.
  • The dx2-y2 orbital dispersion is strongly renormalized by interactions, leading to weak k_z dependence consistent with ARPES.
  • Compared to the conventional d-p model, the d-p-s model exhibits enhanced short-range antiferromagnetic correlations.
  • Strong correlation and multi-orbital effects are crucial for shaping the low-energy electronic structure.

主要论断

  • The interstitial s-orbital-derived electron pocket is significantly reduced by strong interaction but persists at 20% hole doping.
    • 证据: Abstract,Full text: the interstitial s-orbital-derived electron pocket is significantly reduced by the strong interaction but persists upon 20% hole doping.
  • The dx2-y2 orbital dispersion is strongly renormalized by interactions, leading to weak k_z dependence consistent with ARPES.
    • 证据: Abstract,Full text: the dx2-y2-orbital dispersion is strongly renormalized by interactions, leading to a weak k_z dependence consistent with ARPES measurements.
  • The d-p-s model exhibits enhanced short-range antiferromagnetic correlations compared to the conventional d-p model.
    • 证据: Abstract,Full text: the d-p-s model exhibits enhanced short-range antiferromagnetic correlations.

研究流程

  • model_setup
    • 材料: infinite-layer nickelate
    • 方法: d-p-s model with three-orbital d-p plus interstitial s orbital
  • DQMC_simulation
    • 方法: determinant quantum Monte Carlo; maximum entropy method
    • 观察: spectral functions; spin susceptibility
  • spectral_analysis
    • 方法: momentum-resolved spectral function; local density of states
    • 观察: renormalized band structure; weak k_z dispersion
  • spin_correlation_analysis
    • 方法: static spin susceptibility
    • 观察: enhanced AFM correlations compared to d-p model
  • interpretation — Interstitial s-orbital and strong correlations are essential to reproduce ARPES observations.