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Implications of the electron-phonon coupling in CuPb9(PO4)6O for superconductivity: An ab initio study

Hari Paudyal1,2,*, Michael E. Flatté1,3,†, and Durga Paudyal2,4,‡

  • 1Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242, USA
  • 2Ames National Laboratory of the US DOE, Iowa State University, Ames, Iowa 50011, USA
  • 3Department of Applied Physics, Eindhoven University of Technology, Eindhoven 5612 AZ, The Netherlands
  • 4Department of Electrical and Computer Engineering, Iowa State University, Ames, Iowa 50011, USA

  • *hari-paudyal@uiowa.edu
  • †michaelflatte@quantumsci.net
  • ‡durga@ameslab.gov

Phys. Rev. Materials 8, L011801 – Published 16 January, 2024

DOI: https://doi.org/10.1103/PhysRevMaterials.8.L011801

Abstract

We report ab initio calculations of the electronic and vibrational properties in CuPb9(PO4)6O, including the electron-phonon coupling strength via strong-coupling Migdal-Eliashberg theory. We verify the presence of appealing flat electronic bands near the Fermi level, a strong hybridization between the Cu 3d and O 2p states, and soft low-energy phonons, which can suggest high-temperature superconducting behavior. However, the electron-phonon coupling strength appears insufficient to overcome the Coulomb repulsion between an electron pair and thus does not support high-temperature superconductivity in CuPb9(PO4)6O via the conventional electron-phonon Migdal-Eliashberg mechanism. Even neglecting Coulomb repulsion of the electron pair we find this electron-phonon coupling suggests a superconducting transition temperature of less than 2 K.

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