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  • Letter
  • Open Access

First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4

Benjamin K. Chang1, Iurii Timrov2, Jinsoo Park1,3, Jin-Jian Zhou4, Nicola Marzari5,2, and Marco Bernardi1,*

  • *Contact author: bmarco@caltech.edu
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Phys. Rev. Research 7, L012073 – Published 18 March, 2025

DOI: https://doi.org/10.1103/PhysRevResearch.7.L012073

Abstract

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e-ph interactions and polarons in a prototypical parent (undoped) cuprate, La2CuO4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e-ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e-ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e-ph coupling, exhibit broad quasiparticle peaks with a small spectral weight (Z≈0.25) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e-ph coupling distribution function not explained by existing models. These results show that the universal strong e-ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin.

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Phys. Rev. Research 7, L012073– Published 18 March, 2025
  • Received 24 January 2024
  • Revised 30 April 2024
  • Accepted 11 February 2025
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