Ab initio electron-phonon interactions in correlated electron systems

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Ab initio electron-phonon interactions in correlated electron systems", 
    "keywords": [
      "Transition-metal oxides", 
      "DFT+U", 
      "Wannier function methods", 
      "Electron-phonon coupling", 
      "First-principles calculations", 
      "Lattice dynamics", 
      "Phonons", 
      "Polarons", 
      "NSF", 
      "JCAP", 
      "DOE", 
      "KFAS", 
      "AFOSR", 
      "NFFA", 
      "SNSF", 
      "MARVEL", 
      "EPSRC", 
      "NERSC", 
      "H2020"
    ], 
    "description": "Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e-ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e-ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e-ph interactions in CES, using the framework of Hubbard-corrected density functional theory (DFT+U) and its linear response extension (DFPT+U), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e-ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e-ph interactions, DFPT+U is shown to remove the divergences and properly account for the long-range Fr\u00f6hlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e-ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://arxiv.org/abs/2102.06840", 
        "comment": "Preprint where the data is discussed", 
        "citation": "J. J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, arXiv:2102.06840 (2021)", 
        "type": "Preprint"
      }, 
      {
        "url": "https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.127.126404", 
        "type": "Journal reference", 
        "citation": "J. J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, Phys. Rev. Lett. 127, 126404 (2021)", 
        "comment": "Paper where the data is discussed", 
        "doi": "10.1103/PhysRevLett.127.126404"
      }
    ], 
    "doi": "10.24435/materialscloud:jt-32", 
    "conceptrecid": "998", 
    "publication_date": "Aug 30, 2021, 00:06:10", 
    "edited_by": 323, 
    "_oai": {
      "id": "oai:materialscloud.org:999"
    }, 
    "contributors": [
      {
        "affiliations": [
          "School of Physics, Beijing Institute of Technology, Beijing 100081, China", 
          "Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA"
        ], 
        "familyname": "Zhou", 
        "givennames": "Jin-Jian"
      }, 
      {
        "affiliations": [
          "Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA"
        ], 
        "familyname": "Park", 
        "givennames": "Jinsoo"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Timrov", 
        "givennames": "Iurii"
      }, 
      {
        "affiliations": [
          "School of Chemistry, University of Lincoln, Brayford Pool, Lincoln LN6 7TS, United Kingdom"
        ], 
        "familyname": "Floris", 
        "givennames": "Andrea"
      }, 
      {
        "affiliations": [
          "Department of Physics, University of Pavia, Via A. Bassi 6, I-27100 Pavia, Italy"
        ], 
        "familyname": "Cococcioni", 
        "givennames": "Matteo"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "affiliations": [
          "Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA"
        ], 
        "email": "bmarco@caltech.edu", 
        "familyname": "Bernardi", 
        "givennames": "Marco"
      }
    ], 
    "owner": 323, 
    "license_addendum": null, 
    "mcid": "2021.141", 
    "_files": [
      {
        "size": 100360797, 
        "checksum": "md5:8aa4ee5ab5a2c18008350d4c005bf7a7", 
        "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": "eph_CES.tar.gz"
      }, 
      {
        "size": 9028, 
        "checksum": "md5:ce8c4846e6626369111c71c661817613", 
        "description": "The README.txt file describes the content of the compressed file \"eph_CES.tar.gz\"", 
        "key": "README.txt"
      }
    ], 
    "id": "999", 
    "status": "published"
  }, 
  "revision": 8, 
  "updated": "2021-10-05T17:49:04.649571+00:00", 
  "created": "2021-08-26T19:03:16.542919+00:00", 
  "id": "999"
}