Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 15: Phase Transformations I
MM 15.2: Talk
Tuesday, March 10, 2026, 14:15–14:30, SCH/A215
Charge Density Wave Transition in ZrTe3 from First Principles — •Josu Diego López and Matteo Calandra Buonaura — University of Trento, Trento, Italy
ZrTe3 is a quasi-one-dimensional compound that undergoes a charge density wave (CDW) transition at 63 K with a propagation vector of qCDW =(0.07, 0, 0.33) in reciprocal-lattice units and characterized by a very sharp Kohn anomaly in reciprocal space. Although Fermi surface nesting between the quasi-1D bands has been widely invoked to explain this instability, a complete first-principles characterization of the lattice dynamics is still lacking. In particular, the phonon modes at the CDW wavevector have never been computed, even within the harmonic approximation, leaving open fundamental questions regarding the role of the electron-phonon interaction in this material.
In this work, we analyze from first principles the electronic and vibrational properties of the high-temperature phase of ZrTe3. We show that only the correct characterization of the Fermi surface yields an imaginary harmonic phonon mode consistent with the observed CDW. Having access to the harmonic phonons at the critical wavevector also enables the calculation of the electron-phonon interaction at qCDW, providing a framework to directly compare the electron-phonon mechanism with the nesting scenario in driving the CDW formation.
Funded/Co-funded by the European Union (ERC, DELIGHT, 101052708).
Keywords: Charge density wave; Transition metal trichalcogenides; First principles; Electron-phonon interaction