Source capture
Authors Yan Peng, Rui Peng, Mi Jiang
arXiv / Publisher https://arxiv.org/abs/2603.20705
PDF https://arxiv.org/pdf/2603.20705
Relevance score 4.048
Primary category cond-mat.str-el
Published 2026-03-24
Research paradigm Theoretical
Sample form Unknown

Summary

This study employs the determinant quantum Monte Carlo method to simulate the low-energy electronic structure of infinite-layer nickelates by adding a gap s orbital with three-dimensional dispersion to the three-orbital Emery model. Large-scale calculations reveal that strong correlation effects significantly reduce the electron pocket induced by the gap s orbital, yet the pocket persists at 20% hole doping, with a size comparable to ARPES experimental observations; the dx2-y2 orbital dispersion undergoes strong renormalization, and the weak dispersion along the k_z direction agrees with experiments. Furthermore, compared to the conventional three-orbital model, the introduction of the s orbital markedly enhances short-range antiferromagnetic correlations. These results highlight the crucial role of strong correlation and multi-orbital effects in determining the low-energy electronic states and spin correlations of infinite-layer nickelates, indicating that interaction-driven many-body physics must be treated within a realistic multi-orbital framework.

Materials

Methods

Keywords

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

Highlights

  • 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.

Conclusions

  • 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.

Main claims

  • The interstitial s-orbital-derived electron pocket is significantly reduced by strong interaction but persists at 20% hole doping.
    • Evidence: 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.
    • Evidence: 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.
    • Evidence: Abstract,Full text: the d-p-s model exhibits enhanced short-range antiferromagnetic correlations.

Workflow

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