DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866910870290825216 |
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| author | Ouyang, Zhenfeng Wang, Jia-Ming He, Rong-Qiang Lu, Zhong-Yi |
| author_facet | Ouyang, Zhenfeng Wang, Jia-Ming He, Rong-Qiang Lu, Zhong-Yi |
| contents | By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La$_3$Ni$_2$O$_7$ (1313-La327). Our calculated Fermi surfaces are in good agreement with the result of angle-resolved photoemission spectroscopy. We find that 1313-La327 is a multiorbital correlated metal. An orbital-selective Mott behavior is found in ML in our zero- and finite-temperature calculations. The ML Ni-3$d_{z^2}$ orbital exhibits a Mott behavior, while the ML Ni-3$d_{x^2-y^2}$ orbital is metallic due to self-doping. We also find a large static local spin susceptibility of ML Ni, suggesting that there is large spin fluctuation in 1313-La327. The TL Ni-$e_g$ orbitals possess similar electronic correlation to those in La$_4$Ni$_3$O$_{10}$. The $e_g$ orbitals of the outer-layer Ni in TL show non-Fermi liquid behaviors. Besides, large weight of high-spin states are found in TL-outer Ni and ML Ni, implying Hundness. Under 16 GPa, a Lifshitz transition is revealed by our calculations and a La-related band crosses the Fermi level. Our work provides a theoretical reference for studying other potential mixed-stacked nickelate superconductors. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_08601 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$ Ouyang, Zhenfeng Wang, Jia-Ming He, Rong-Qiang Lu, Zhong-Yi Strongly Correlated Electrons Materials Science Superconductivity Computational Physics By preforming DFT+DMFT calculations, we systematically investigate the correlated electronic structure in the newly discovered monolayer-trilayer (ML-TL) phase of La$_3$Ni$_2$O$_7$ (1313-La327). Our calculated Fermi surfaces are in good agreement with the result of angle-resolved photoemission spectroscopy. We find that 1313-La327 is a multiorbital correlated metal. An orbital-selective Mott behavior is found in ML in our zero- and finite-temperature calculations. The ML Ni-3$d_{z^2}$ orbital exhibits a Mott behavior, while the ML Ni-3$d_{x^2-y^2}$ orbital is metallic due to self-doping. We also find a large static local spin susceptibility of ML Ni, suggesting that there is large spin fluctuation in 1313-La327. The TL Ni-$e_g$ orbitals possess similar electronic correlation to those in La$_4$Ni$_3$O$_{10}$. The $e_g$ orbitals of the outer-layer Ni in TL show non-Fermi liquid behaviors. Besides, large weight of high-spin states are found in TL-outer Ni and ML Ni, implying Hundness. Under 16 GPa, a Lifshitz transition is revealed by our calculations and a La-related band crosses the Fermi level. Our work provides a theoretical reference for studying other potential mixed-stacked nickelate superconductors. |
| title | DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La$_3$Ni$_2$O$_7$ |
| topic | Strongly Correlated Electrons Materials Science Superconductivity Computational Physics |
| url | https://arxiv.org/abs/2407.08601 |