Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles

JSON Export

{
  "created": "2025-03-12T22:59:38.010941+00:00", 
  "revision": 6, 
  "updated": "2025-03-20T09:04:49.271156+00:00", 
  "id": "2597", 
  "metadata": {
    "is_last": true, 
    "doi": "10.24435/materialscloud:1j-86", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "F. A. Goudreault, S. Ponc\u00e9, F. Giustino, M. C\u00f4t\u00e9, arXiv (2024)", 
        "doi": "10.48550/arXiv.2410.20157", 
        "type": "Preprint", 
        "comment": "Preprint where the data is discussed."
      }
    ], 
    "description": "Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its pressure derivative. For the former, we employed the state-of-the-art ab initio Boltzmann Transport Equation formalism, and we calculated the effect of TE. In accordance with previous work, we show that SOC improves the description of the phonon dispersion and the resistivity. We argue that this is caused by a joint mutual effect of an increase in the electronic nesting and an increase in the electron-phonon coupling. Interestingly, including TE incorporates non-linearity into the resistivity at high temperatures, whose magnitude depends on whether SOC is included or not. We suggest that mechanisms beyond the quasi-harmonic approximation should be considered to get a better description of Pb with SOC at high temperatures.", 
    "mcid": "2025.46", 
    "status": "published", 
    "contributors": [
      {
        "email": "felix.antoine.goudreault@umontreal.ca", 
        "affiliations": [
          "D\u00e9partement de Physique et Institut Courtois, Universit\u00e9 de Montr\u00e9al, C. P. 6128, Succursale Centre-Ville, Montr\u00e9al, Qu\u00e9bec, H3C 3J7, Canada"
        ], 
        "givennames": "F\u00e9lix Antoine", 
        "familyname": "Goudreault"
      }, 
      {
        "email": "samuel.ponce@uclouvain.be", 
        "affiliations": [
          "European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences (IMCN), Universit\u00e9 catholique de Louvain (UCLouvain), 1348 Louvain-la-Neuve, Belgium", 
          "WEL Research Institute, Avenue Pasteur 6, 1300 Wavre, Belgium"
        ], 
        "givennames": "Samuel", 
        "familyname": "Ponc\u00e9"
      }, 
      {
        "email": "fgiustino@oden.utexas.edu", 
        "affiliations": [
          "Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA", 
          "Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA"
        ], 
        "givennames": "Feliciano", 
        "familyname": "Giustino"
      }, 
      {
        "email": "michel.cote@umontreal.ca", 
        "affiliations": [
          "D\u00e9partement de Physique et Institut Courtois, Universit\u00e9 de Montr\u00e9al, C. P. 6128, Succursale Centre-Ville, Montr\u00e9al, Qu\u00e9bec, H3C 3J7, Canada"
        ], 
        "givennames": "Michel", 
        "familyname": "C\u00f4t\u00e9"
      }
    ], 
    "edited_by": 576, 
    "_files": [
      {
        "description": "Tarball of the input and log files. A readme is included within.", 
        "key": "pb.tar.gz", 
        "checksum": "md5:96435fc355f714d91c3d2e7120ec166d", 
        "size": 8126817
      }
    ], 
    "owner": 1487, 
    "conceptrecid": "2596", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2597"
    }, 
    "keywords": [
      "Quantum ESPRESSO", 
      "first principles", 
      "density-functional theory", 
      "phonons", 
      "electron-phonon coupling", 
      "electronic structure", 
      "transport", 
      "ab initio"
    ], 
    "id": "2597", 
    "publication_date": "Mar 20, 2025, 10:04:49", 
    "title": "Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles"
  }
}