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    Kohn anomalies and phonon anharmonicity in iridium

    Shaofei Wang1,*, Simon Thébaud1,2,*, Duncan H. Moseley1,*, James R. Torres3, Michael E. Manley1, Yongqiang Cheng3, Songxue Chi3, Douglas L. Abernathy3, Garrett E. Granroth3 et al.

    Andrei T. Savici3, Andrew F. May1, Parul Raghuvanshi1, Lucas Lindsay1,†, and Raphael P. Hermann1,‡

    • *These authors contributed equally to this work.
    • †Contact author: lindsaylr@ornl.gov
    • ‡Contact author: hermannrp@ornl.gov

    Phys. Rev. B 112, 184305 – Published 10 November, 2025

    DOI: https://doi.org/10.1103/b6l7-ck2c

    Abstract

    Elemental iridium presents surprising challenges for both inelastic neutron scattering (INS) and theoretical thermal transport calculations due to its high neutron absorption cross-section and strong electron-phonon interactions, respectively. Here, we overcome these challenges to measure temperature-dependent phonon dispersion curves, compare these with calculations based on density functional theory (DFT), and ultimately examine the electron-phonon limited transport behaviors of this material. Our DFT calculations demonstrate Kohn anomalies, near the K point of the iridium Brillouin zone, indicating coupling between electrons and phonons. Strong electron-phonon coupling can compete with anharmonic effects to determine electrical and thermal transport behaviors and make the Kohn anomalies challenging to observe. Nonetheless, our INS measurements map these anomalies and other dispersion features over the Brillouin zone from 100 to 700 K. These measurements also uncover unexpectedly large mode specific Grüneisen parameters obtained from the temperature-dependent phonon energies, highlighting strong anharmonicity in iridium. DFT-based Boltzmann transport calculations demonstrate how anharmonicity and electron-phonon couplings determine electronic and lattice transport behaviors. Furthermore, we correlate the Kohn anomalies with calculated electron-phonon nesting functions, Fermi surfaces, and DFT-derived coupling strengths. This study provides detailed insights into the temperature-dependent mode-resolved lattice dynamics and anharmonicity, transport behavior, and electron-phonon interactions.

    Physics Subject Headings (PhySH)

    Corrections

    15 December, 2025

    Correction: The name of the last author has been changed to read Raphael P. Hermann.

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