Role of interstitial $s$ orbital in a model of infinite-layer nickelates

TL;DR

This study uses quantum Monte Carlo simulations to explore how an interstitial s orbital influences the electronic structure and correlations in infinite-layer nickelates, aligning with experimental ARPES data.

Contribution

It introduces a three-orbital model including an interstitial s orbital and demonstrates its importance in reproducing experimental observations and understanding correlation effects.

Findings

The s-orbital electron pocket persists with doping despite strong interactions.

Interactions strongly renormalize the $d_{x^2-y^2}$ dispersion, reducing $k_z$ dependence.

The model shows enhanced antiferromagnetic correlations compared to simpler models.

Abstract

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) experiments on infinite-layer (IL) nickelates, we employ determinant quantum Monte Carlo (DQMC) to study the three-orbital Emery model ($d$-$p$ model) coupled to an additional interstitial $s$ orbital retaining the three-dimensional dispersion. Our large-scale simulations reveal that: (1) the interstitial $s$-orbital-derived electron pocket is significantly reduced by the strong interaction but persists upon 20\% hole doping, reaching a size comparable to experimental observations; (2) the $d_{x^2-y^2}$-orbital dispersion is strongly renormalized by interactions, leading to a weak $k_z$ dependence consistent with ARPES measurements. Furthermore, compared with the conventional three-orbital $d$-$p$ model, the $d$-$p$-$s$ model exhibits enhanced short-range antiferromagnetic correlations. These results highlight the crucial role of strong correlations and multi-orbital effects in shaping the low-energy electronic structure and many-body correlations in IL nickelates, and demonstrate the necessity of treating interaction-driven many-body physics within a realistic multi-orbital framework.