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

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{
  "created": "2025-03-16T17:34:16.618845+00:00", 
  "revision": 5, 
  "updated": "2025-03-18T15:08:10.805766+00:00", 
  "id": "2599", 
  "metadata": {
    "is_last": true, 
    "doi": "10.24435/materialscloud:v3-sc", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Benjamin K. Chang, Iurii Timrov, Jinsoo Park, Jin-Jian Zhou, Nicola Marzari, Marco Bernardi, arXiv:2401.11322.", 
        "url": "https://arxiv.org/abs/2401.11322", 
        "type": "Preprint", 
        "comment": "Preprint where the data is discussed"
      }, 
      {
        "citation": "Benjamin K. Chang, Iurii Timrov, Jinsoo Park, Jin-Jian Zhou, Nicola Marzari, Marco Bernardi, Phys. Rev. Research 7, L012073 (2025).", 
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.7.L012073", 
        "doi": "https://doi.org/10.1103/PhysRevResearch.7.L012073", 
        "type": "Journal reference", 
        "comment": "Paper in which the method is described"
      }
    ], 
    "description": "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, La\u2082CuO\u2084 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with 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 Cu-O plane bond-stretching and bond-bending 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\u22480.25) 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 lanthanum cuprates is an intrinsic feature of the parent compound, and elucidates its microscopic origin.", 
    "mcid": "2025.42", 
    "status": "published", 
    "contributors": [
      {
        "email": "bkchang8@gmail.com", 
        "affiliations": [
          "Department of Applied Physics and Materials Science, and Department of Physics, California Institute of Technology, Pasadena, California 91125, USA"
        ], 
        "givennames": "Benjamin", 
        "familyname": "Chang"
      }, 
      {
        "email": "iurii.timrov@psi.ch", 
        "affiliations": [
          "PSI Center for Scientific Computing, Theory, and Data, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Iurii", 
        "familyname": "Timrov"
      }, 
      {
        "email": "jinsoop412@gmail.com", 
        "affiliations": [
          "Department of Applied Physics and Materials Science, and Department of Physics, California Institute of Technology, Pasadena, California 91125, USA", 
          "Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA"
        ], 
        "givennames": "Jinsoo", 
        "familyname": "Park"
      }, 
      {
        "email": "jjchou.comphy@gmail.com", 
        "affiliations": [
          "School of Physics, Beijing Institute of Technology, Beijing 100081, China"
        ], 
        "givennames": "Jin-Jian", 
        "familyname": "Zhou"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland", 
          "PSI Center for Scientific Computing, Theory, and Data, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Nicola", 
        "familyname": "Marzari"
      }, 
      {
        "email": "bmarco.work@gmail.com", 
        "affiliations": [
          "Department of Applied Physics and Materials Science, and Department of Physics, California Institute of Technology, Pasadena, California 91125, USA"
        ], 
        "givennames": "Marco", 
        "familyname": "Bernardi"
      }
    ], 
    "edited_by": 5, 
    "_files": [
      {
        "description": "Collection of all files which were used to produce the data of the paper: input files, output files, references to codes which were used, etc.", 
        "key": "Data.tar", 
        "checksum": "md5:0b946d34c43e1a98fde021f0162d04be", 
        "size": 199563419
      }, 
      {
        "description": "The README.txt file describes the content of the compressed file Data.tar", 
        "key": "README.txt", 
        "checksum": "md5:842fcbebc937e56bf0fa6b7488db6d49", 
        "size": 1811
      }
    ], 
    "owner": 5, 
    "conceptrecid": "2598", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2599"
    }, 
    "keywords": [
      "DFT+U", 
      "electron-phonon coupling", 
      "polarons", 
      "phonons", 
      "parent cuprate", 
      "Hubbard U", 
      "spectral function", 
      "MARVEL"
    ], 
    "id": "2599", 
    "publication_date": "Mar 17, 2025, 15:38:48", 
    "title": "First-principles electron-phonon interactions and polarons in the parent cuprate La\u2082CuO\u2084"
  }
}