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

    Yan Peng1, Rui Peng2, and Mi Jiang1,2,*

    • *Contact author: jiangmi@suda.edu.cn

    Phys. Rev. B 114, 105110 – Published 10 August, 2026

    DOI: https://doi.org/10.1103/j7n2-vhkt

    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 that retains the three-dimensional dispersion. Our large-scale simulations reveal that: (1) the interstitial s-orbital-derived electron pocket is significantly reduced by strong interactions but persists upon 20% hole doping, reaching a size comparable to experimental observations; (2) the dx2−y2-orbital dispersion is strongly renormalized by interactions, leading to a weak kz 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 multiorbital 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 multiorbital framework.

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