Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe$^{3+}$ chalcogenide chain
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911617528102912 |
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| author | Zhang, Yang Laurell, Pontus Alvarez, Gonzalo Moreo, Adriana Maier, Thomas A. Lin, Ling-Fang Dagotto, Elbio |
| author_facet | Zhang, Yang Laurell, Pontus Alvarez, Gonzalo Moreo, Adriana Maier, Thomas A. Lin, Ling-Fang Dagotto, Elbio |
| contents | Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe$^{2+}$, we comprehensively study the Fe$^{3+}$ chalcogenide chain system. Based on first-principles calculations, the Fe$^{3+}$ chain has a similar electronic structure as discussed before in the iron 2+ chain, due to similar Fe$X_4$ ($X$ = S or Se) tetrahedron chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed by using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation $U/W$ region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons ($U$ is the on-site Hubbard repulsion, while $W$ is the electronic bandwidth) {\color{blue}based on the orbital-selective behavior observed in the charge fluctuations}. Furthermore, we do not observe any obvious pairing tendency in the Fe$^{3+}$ chain in the electronic correlation $U/W$ region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe$^{3+}$ systems. Our results establish with clarity the similarities and differences between Fe$^{2+}$and Fe$^{3+}$ iron chains, as well as iron ladders. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_09870 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe$^{3+}$ chalcogenide chain Zhang, Yang Laurell, Pontus Alvarez, Gonzalo Moreo, Adriana Maier, Thomas A. Lin, Ling-Fang Dagotto, Elbio Strongly Correlated Electrons Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe$^{2+}$, we comprehensively study the Fe$^{3+}$ chalcogenide chain system. Based on first-principles calculations, the Fe$^{3+}$ chain has a similar electronic structure as discussed before in the iron 2+ chain, due to similar Fe$X_4$ ($X$ = S or Se) tetrahedron chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed by using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation $U/W$ region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons ($U$ is the on-site Hubbard repulsion, while $W$ is the electronic bandwidth) {\color{blue}based on the orbital-selective behavior observed in the charge fluctuations}. Furthermore, we do not observe any obvious pairing tendency in the Fe$^{3+}$ chain in the electronic correlation $U/W$ region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe$^{3+}$ systems. Our results establish with clarity the similarities and differences between Fe$^{2+}$and Fe$^{3+}$ iron chains, as well as iron ladders. |
| title | Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe$^{3+}$ chalcogenide chain |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2507.09870 |