Symmetry-required Orbital Selectivity in Monolayer FeSe
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arXiv
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912575836389376 |
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| author | Roig, Mercè Zou, Qiang Oli, Basu Dev Shishidou, Tatsuya Yu, Yue Zhang, Huimin Agterberg, Daniel F. Li, Lian Weinert, Michael |
| author_facet | Roig, Mercè Zou, Qiang Oli, Basu Dev Shishidou, Tatsuya Yu, Yue Zhang, Huimin Agterberg, Daniel F. Li, Lian Weinert, Michael |
| contents | Orbital-selective correlations have been observed to play an important role in Fe-based superconductors. Here, in contrast to previous site-local Mott transition-based origins, we present a band-theory-based mechanism for orbital-selective physics in monolayer FeSe, for which only electron pockets appear. Underlying our mechanism is our density functional theory (DFT)-based observation that, for the electron pockets, antiferromagnetic fluctuations are strongly coupled to electrons in $x^2-y^2$ orbitals but weakly coupled to those in $\{xz,yz\}$ orbitals. Symmetry-arguments reveal that this orbital selective coupling originates from the different intertwined orbital and Fe-site sublattice Bloch wavefunctions for these two sets of orbitals, specifically, the $x^2-y^2$ orbitals can be Fe-site localized. The strong coupling of electrons in $x^2-y^2$ orbitals to the magnetic fluctuations enables orbital-selective electronic renormalizations that can account for important features of our angle-resolved photoemission spectroscopy (ARPES) measurements. Our symmetry-required mechanism for orbital selective physics can be generalized to a range of crystal space groups with four-fold and six-fold screw axes. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2509_06180 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Symmetry-required Orbital Selectivity in Monolayer FeSe Roig, Mercè Zou, Qiang Oli, Basu Dev Shishidou, Tatsuya Yu, Yue Zhang, Huimin Agterberg, Daniel F. Li, Lian Weinert, Michael Strongly Correlated Electrons Superconductivity Orbital-selective correlations have been observed to play an important role in Fe-based superconductors. Here, in contrast to previous site-local Mott transition-based origins, we present a band-theory-based mechanism for orbital-selective physics in monolayer FeSe, for which only electron pockets appear. Underlying our mechanism is our density functional theory (DFT)-based observation that, for the electron pockets, antiferromagnetic fluctuations are strongly coupled to electrons in $x^2-y^2$ orbitals but weakly coupled to those in $\{xz,yz\}$ orbitals. Symmetry-arguments reveal that this orbital selective coupling originates from the different intertwined orbital and Fe-site sublattice Bloch wavefunctions for these two sets of orbitals, specifically, the $x^2-y^2$ orbitals can be Fe-site localized. The strong coupling of electrons in $x^2-y^2$ orbitals to the magnetic fluctuations enables orbital-selective electronic renormalizations that can account for important features of our angle-resolved photoemission spectroscopy (ARPES) measurements. Our symmetry-required mechanism for orbital selective physics can be generalized to a range of crystal space groups with four-fold and six-fold screw axes. |
| title | Symmetry-required Orbital Selectivity in Monolayer FeSe |
| topic | Strongly Correlated Electrons Superconductivity |
| url | https://arxiv.org/abs/2509.06180 |