Role of interstitial $s$ orbital in a model of infinite-layer nickelates
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866914412896452608 |
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| author | Peng, Yan Peng, Rui Jiang, Mi |
| author_facet | Peng, Yan Peng, Rui Jiang, Mi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_20705 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Role of interstitial $s$ orbital in a model of infinite-layer nickelates Peng, Yan Peng, Rui Jiang, Mi Strongly Correlated Electrons 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. |
| title | Role of interstitial $s$ orbital in a model of infinite-layer nickelates |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2603.20705 |