Evolution of Correlated Electrons in ${\rm La_3Ni_2O_7}$ at Ambient Pressure: a Study of Double-Counting Effect
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866909950300651520 |
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| author | Xie, Zhong-Yi Luo, Zhihui Wú, Wéi Yao, Dao-Xin |
| author_facet | Xie, Zhong-Yi Luo, Zhihui Wú, Wéi Yao, Dao-Xin |
| contents | We employ cluster extension of dynamical mean-field theory (CDMFT) to systematically investigate the impact of double counting corrections on the correlated electronic structure of ${\rm La_3Ni_2O_7}$ under ambient pressure. By adjusting double-counting parameters, while maintaining a fixed Fermi surface, we observe a pronounced orbital-selective density of states change: the $d_{z^2}$ orbital undergoes significant variation near the Fermi level with increasing $E_{dc}^z$, while the $d_{x^2-y^2}$ orbital remains essentially unchanged throughout the entire range. Analysis of renormalization factor show the monotonic dependence with double counting in both $d_{z^2}$ and $d_{x^2-y^2}$ orbital, and it also identifies an optimal double counting window in $d_{z^2}$ orbital aligns with experimental values. We also find the interlayer Matsubara self energy exhibits non-monotonic dependence on $E_{dc}^z$, deviating from theoretical predictions. This anomaly is attributed to the metallization of oxygen-bridged pathways, which disrupts the prerequisite for charge transfer via apical oxygen. Our results establish $E_{dc}$ as a critical control parameter for correlated electronic structure in ${\rm La_3Ni_2O_7}$ and provide a computational framework for resolving orbital-dependent correlation effects in layered materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_04754 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Evolution of Correlated Electrons in ${\rm La_3Ni_2O_7}$ at Ambient Pressure: a Study of Double-Counting Effect Xie, Zhong-Yi Luo, Zhihui Wú, Wéi Yao, Dao-Xin Superconductivity Strongly Correlated Electrons We employ cluster extension of dynamical mean-field theory (CDMFT) to systematically investigate the impact of double counting corrections on the correlated electronic structure of ${\rm La_3Ni_2O_7}$ under ambient pressure. By adjusting double-counting parameters, while maintaining a fixed Fermi surface, we observe a pronounced orbital-selective density of states change: the $d_{z^2}$ orbital undergoes significant variation near the Fermi level with increasing $E_{dc}^z$, while the $d_{x^2-y^2}$ orbital remains essentially unchanged throughout the entire range. Analysis of renormalization factor show the monotonic dependence with double counting in both $d_{z^2}$ and $d_{x^2-y^2}$ orbital, and it also identifies an optimal double counting window in $d_{z^2}$ orbital aligns with experimental values. We also find the interlayer Matsubara self energy exhibits non-monotonic dependence on $E_{dc}^z$, deviating from theoretical predictions. This anomaly is attributed to the metallization of oxygen-bridged pathways, which disrupts the prerequisite for charge transfer via apical oxygen. Our results establish $E_{dc}$ as a critical control parameter for correlated electronic structure in ${\rm La_3Ni_2O_7}$ and provide a computational framework for resolving orbital-dependent correlation effects in layered materials. |
| title | Evolution of Correlated Electrons in ${\rm La_3Ni_2O_7}$ at Ambient Pressure: a Study of Double-Counting Effect |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2512.04754 |