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| Natura: | Preprint |
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2026
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| Accesso online: | https://arxiv.org/abs/2602.04534 |
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| _version_ | 1866917470562942976 |
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| author | Diego, Josu Calandra, Matteo |
| author_facet | Diego, Josu Calandra, Matteo |
| contents | ZrTe$_3$ is a prototypical quasi-one-dimensional compound undergoing a charge density wave transition via a very sharp Kohn anomaly in phonon momentum space. While Fermi surface geometry has long been considered the primary driver of the instability, a full understanding of the lattice dynamics and electron-phonon role has remained elusive. Our first principles calculations in the high-symmetry phase show that the Fermi surface is correctly reproduced only when the Hubbard interaction on the Te $5p$ orbitals is included, which in turn is essential for the appearance of a soft harmonic phonon mode at the CDW wavevector. Analyzing the mode and momentum dependence of the electron-phonon coupling, we find that its variations with phonon momentum dominate over electronic effects. These results identify unambiguously the CDW origin in ZrTe$_3$ as a cooperative effect of Fermi surface geometry and momentum-dependent electron-phonon coupling, with the latter playing the leading role. We further determine the atomic structure in the low-symmetry CDW phase, revealing a nonchiral modulation. The mechanisms revealed in our work are directly relevant to other quasi-1D systems, including trichalcogenides and compounds hosting Peierls-like chains. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_04534 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Fermi surface geometry and momentum dependent electron-phonon coupling drive the charge density wave in quasi-1D ZrTe$3$ Diego, Josu Calandra, Matteo Materials Science Strongly Correlated Electrons ZrTe$_3$ is a prototypical quasi-one-dimensional compound undergoing a charge density wave transition via a very sharp Kohn anomaly in phonon momentum space. While Fermi surface geometry has long been considered the primary driver of the instability, a full understanding of the lattice dynamics and electron-phonon role has remained elusive. Our first principles calculations in the high-symmetry phase show that the Fermi surface is correctly reproduced only when the Hubbard interaction on the Te $5p$ orbitals is included, which in turn is essential for the appearance of a soft harmonic phonon mode at the CDW wavevector. Analyzing the mode and momentum dependence of the electron-phonon coupling, we find that its variations with phonon momentum dominate over electronic effects. These results identify unambiguously the CDW origin in ZrTe$_3$ as a cooperative effect of Fermi surface geometry and momentum-dependent electron-phonon coupling, with the latter playing the leading role. We further determine the atomic structure in the low-symmetry CDW phase, revealing a nonchiral modulation. The mechanisms revealed in our work are directly relevant to other quasi-1D systems, including trichalcogenides and compounds hosting Peierls-like chains. |
| title | Fermi surface geometry and momentum dependent electron-phonon coupling drive the charge density wave in quasi-1D ZrTe$3$ |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2602.04534 |