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Fermi surface geometry and momentum-dependent electron-phonon coupling drive the charge density wave in quasi-one-dimensional ZrTe3

Josu Diego* and Matteo Calandra†

  • *Contact author: josu.diegolopez@unitn.it
  • †Contact author: m.calandrabuonaura@unitn.it
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Phys. Rev. B 113, 174313 – Published 22 May, 2026

DOI: https://doi.org/10.1103/yslr-zv4t

Abstract

ZrTe3 is a prototypical quasi-one-dimensional compound undergoing a charge density wave (CDW) 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 wave vector. 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 ZrTe3 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.

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Phys. Rev. B 113, 174313– Published 22 May, 2026
  • Received 5 February 2026
  • Revised 13 April 2026
  • Accepted 7 May 2026
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