Trilayer multi-orbital models of $\mathrm{La_{4}Ni_{3}O_{10}}$
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arXiv
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866911945007824896 |
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| author | Chen, Cui-Qun Luo, Zhihui Wang, Meng Wú, Wéi Yao, Dao-Xin |
| author_facet | Chen, Cui-Qun Luo, Zhihui Wang, Meng Wú, Wéi Yao, Dao-Xin |
| contents | Recently, the discovery of superconductivity in Ruddlesden-Popper (RP) $\mathrm{La_4Ni_3O_{10}}$ under pressure has further expanded the realm of nickelate-based superconductor family. In this paper, we performed a first-principle study of $\mathrm{La_4Ni_3O_{10}}$ for both $P2_1/a$ phase at ambient pressure and $I4/mmm$ phase at high pressure, with $U$=0, 3.5\ eV. Our results confirmed the characteristic upward shift of Ni-$d_{z^2}$ bonding band under pressure. Moreover, our analysis of electronic spectrum and orbital occupancy unveil the dynamic mechanism of electronic reconstructions under pressure, embedded in a critical dual effect. Based on our results, we further proposed a trilayer two-orbital model by performing Wannier downfolding on Ni-$e_g$ orbitals. Our model reveals four Fermi surface sheets with $α,β,β^\prime,γ$ pockets, bearing resemblance to that of bilayer $\mathrm{La_3Ni_2O_7}$. According to the model, our calculated spin susceptibility under random phase approximation shows that $d_{x^2-y^2}$ orbital is also important for the magnetic fluctuation in RP series. Finally, a high energy sixteen-orbital model with direct $dp,pp$ hoppings is proposed, which implies that $\mathrm{La_4Ni_3O_{10}}$ also lies in charge-transfer picture within Zaanen-Sawatzky-Allen scheme. Our exposition of electronic reconstructions and multi-orbital models shed light on theoretical electronic correlation study and experimental exploration of lower pressure superconductor in RP series. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_07196 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Trilayer multi-orbital models of $\mathrm{La_{4}Ni_{3}O_{10}}$ Chen, Cui-Qun Luo, Zhihui Wang, Meng Wú, Wéi Yao, Dao-Xin Superconductivity Strongly Correlated Electrons Recently, the discovery of superconductivity in Ruddlesden-Popper (RP) $\mathrm{La_4Ni_3O_{10}}$ under pressure has further expanded the realm of nickelate-based superconductor family. In this paper, we performed a first-principle study of $\mathrm{La_4Ni_3O_{10}}$ for both $P2_1/a$ phase at ambient pressure and $I4/mmm$ phase at high pressure, with $U$=0, 3.5\ eV. Our results confirmed the characteristic upward shift of Ni-$d_{z^2}$ bonding band under pressure. Moreover, our analysis of electronic spectrum and orbital occupancy unveil the dynamic mechanism of electronic reconstructions under pressure, embedded in a critical dual effect. Based on our results, we further proposed a trilayer two-orbital model by performing Wannier downfolding on Ni-$e_g$ orbitals. Our model reveals four Fermi surface sheets with $α,β,β^\prime,γ$ pockets, bearing resemblance to that of bilayer $\mathrm{La_3Ni_2O_7}$. According to the model, our calculated spin susceptibility under random phase approximation shows that $d_{x^2-y^2}$ orbital is also important for the magnetic fluctuation in RP series. Finally, a high energy sixteen-orbital model with direct $dp,pp$ hoppings is proposed, which implies that $\mathrm{La_4Ni_3O_{10}}$ also lies in charge-transfer picture within Zaanen-Sawatzky-Allen scheme. Our exposition of electronic reconstructions and multi-orbital models shed light on theoretical electronic correlation study and experimental exploration of lower pressure superconductor in RP series. |
| title | Trilayer multi-orbital models of $\mathrm{La_{4}Ni_{3}O_{10}}$ |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2402.07196 |