Interplay between Hubbard interaction and charge transfer energy in three-orbital Emery model: implication on cuprates and nickelates
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| Format: | Preprint |
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2025
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| _version_ | 1866914155459510272 |
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| author | Peng, Yan Jiang, Mi |
| author_facet | Peng, Yan Jiang, Mi |
| contents | We use the numerically unbiased determinant quantum Monte Carlo (DQMC) method to systematically investigate the three-orbital Emery model in the normal state in a wide range of local interactions, charge transfer energy, and doping levels. We focus on the influence of the onsite Hubbard $U_{dd}$ and the charge transfer energy scale $ε_p$ on the electronic properties via the orbital occupancies, local moments, spin correlations, and spectral properties. Rich features of the orbital-resolved local and momentum-dependent spectra are revealed to associate with the possible Zhang-Rice singlet (ZRS) breakdown reflected by the peak splitting near the Fermi level in the heavily overdoped regime. Moreover, the pseudogap features at a small charge transfer energy scale (relevant to cuprates) are shown to diminish at larger $ε_p$, which implies the weakening or absence of the pseudogap in the infinite-layer nickelates. Besides, an optimal value of $ε_p$ is identified for maximizing the antiferromagnetic (AFM) spin correlations. Our large-scale simulations provide new insights on the well-established Emery model, particularly in the regime of heavily overdoped and/or large charge transfer energy scale. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2509_11028 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Interplay between Hubbard interaction and charge transfer energy in three-orbital Emery model: implication on cuprates and nickelates Peng, Yan Jiang, Mi Strongly Correlated Electrons We use the numerically unbiased determinant quantum Monte Carlo (DQMC) method to systematically investigate the three-orbital Emery model in the normal state in a wide range of local interactions, charge transfer energy, and doping levels. We focus on the influence of the onsite Hubbard $U_{dd}$ and the charge transfer energy scale $ε_p$ on the electronic properties via the orbital occupancies, local moments, spin correlations, and spectral properties. Rich features of the orbital-resolved local and momentum-dependent spectra are revealed to associate with the possible Zhang-Rice singlet (ZRS) breakdown reflected by the peak splitting near the Fermi level in the heavily overdoped regime. Moreover, the pseudogap features at a small charge transfer energy scale (relevant to cuprates) are shown to diminish at larger $ε_p$, which implies the weakening or absence of the pseudogap in the infinite-layer nickelates. Besides, an optimal value of $ε_p$ is identified for maximizing the antiferromagnetic (AFM) spin correlations. Our large-scale simulations provide new insights on the well-established Emery model, particularly in the regime of heavily overdoped and/or large charge transfer energy scale. |
| title | Interplay between Hubbard interaction and charge transfer energy in three-orbital Emery model: implication on cuprates and nickelates |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2509.11028 |