Electronic structures of spin-orbit-coupled metal candidate PbRe$_2$O$_6$: one dimensionality and molecular orbital formation
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866911628287541248 |
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| author | Yanagi, Yuki Suzuki, Michi-To |
| author_facet | Yanagi, Yuki Suzuki, Michi-To |
| contents | We present a first-principles investigation of the electronic structure of the inversion-symmetry-broken spin-orbit-coupled metal candidate PbRe$_2$O$_6$. Our calculations reveal that the Fermi surfaces derived from the $d_{yz}$ and $d_{zx}$ orbitals exhibit pronounced one-dimensional characteristics, which naturally account for the highly anisotropic charge transport observed experimentally. In addition, the $d_{x^2-y^2}$ orbitals on each Re haxagon form molecular orbitals, where the resulting $E_g$ molecular states generate nearly dispersionless bands in close proximity to the Fermi level. The coexistence of these quasi-1D Fermi surfaces and molecular-orbital-induced flat bands provides a possible microscopic origin for the successive phase transitions observed in PbRe$_2$O$_6$. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_25539 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electronic structures of spin-orbit-coupled metal candidate PbRe$_2$O$_6$: one dimensionality and molecular orbital formation Yanagi, Yuki Suzuki, Michi-To Materials Science Strongly Correlated Electrons We present a first-principles investigation of the electronic structure of the inversion-symmetry-broken spin-orbit-coupled metal candidate PbRe$_2$O$_6$. Our calculations reveal that the Fermi surfaces derived from the $d_{yz}$ and $d_{zx}$ orbitals exhibit pronounced one-dimensional characteristics, which naturally account for the highly anisotropic charge transport observed experimentally. In addition, the $d_{x^2-y^2}$ orbitals on each Re haxagon form molecular orbitals, where the resulting $E_g$ molecular states generate nearly dispersionless bands in close proximity to the Fermi level. The coexistence of these quasi-1D Fermi surfaces and molecular-orbital-induced flat bands provides a possible microscopic origin for the successive phase transitions observed in PbRe$_2$O$_6$. |
| title | Electronic structures of spin-orbit-coupled metal candidate PbRe$_2$O$_6$: one dimensionality and molecular orbital formation |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2604.25539 |