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Spin-fluctuation-mediated unconventional dxy-wave superconductivity in ThFeAsN from first principles

Guang-Yu Guo1,2,*, Jau-Wen Liu1, and Mitsuaki Kawamura3

  • *Contact author: gyguo@phys.ntu.edu.tw
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Phys. Rev. Research 8, 043057 – Published 16 October, 2026

DOI: https://doi.org/10.1103/9ft6-nfbj

Abstract

Superconducting (SC) pairing mechanism, origin of high Tc, and symmetry of SC order parameter in Fe-based superconductors are among the important unsolved problems in condensed matter and materials physics. We study the SC properties of ThFeAsN, an Fe-based high-Tc superconductor, by ab initio superconducting density functional theory calculations with electron-phonon coupling, screened static and dynamic electron-electron Coulomb repulsion, and spin fluctuation (SF)-mediated pair interaction fully taken into account. Our calculations reveal that ThFeAsN is an SF-mediated multiband superconductor with the calculated Tc of 22.4 K and the dxy-wave SC order parameter with different signs on different Fermi surface sheets, consistent with most experiments. We also present distinct SC properties such as quasiparticle density of states and ultrasonic attenuation coefficient, which can be immediately verified by experiments.

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Phys. Rev. Research 8, 043057– Published 16 October, 2026
  • Received 17 March 2026
  • Revised 15 July 2026
  • Accepted 2 October 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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