The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Feb 01, 2022, 12:21:06", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
      {
        "checksum": "md5:b9b2c8f68aab89c19154408114d8f6f1", 
        "key": "elphbolt_npjCompMat2022_data_for_MatCloud.zip", 
        "size": 12903, 
        "description": "Data from which the transport coefficients plots in the manuscript have been generated. The README.txt file gives a description for each file."
      }
    ], 
    "mcid": "2022.18", 
    "keywords": [
      "electron-phonon coupling", 
      "Boltzmann transport", 
      "electron transport", 
      "phonon transport", 
      "ab initio", 
      "thermoelectricity", 
      "phonon drag", 
      "electron drag", 
      "INTERSECT"
    ], 
    "contributors": [
      {
        "givennames": "Nakib", 
        "email": "nakib.haider.protik@gmail.com", 
        "familyname": "Protik", 
        "affiliations": [
          "Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus Bellaterra, 8193 Barcelona, Spain."
        ]
      }, 
      {
        "givennames": "Chunhua", 
        "familyname": "Li", 
        "affiliations": [
          "Department of Physics, Boston College, Chestnut Hill, Boston, MA 02467, USA."
        ]
      }, 
      {
        "givennames": "Miguel", 
        "familyname": "Prudena", 
        "affiliations": [
          "Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus Bellaterra, 8193 Barcelona, Spain."
        ]
      }, 
      {
        "givennames": "David", 
        "familyname": "Broido", 
        "affiliations": [
          "Department of Physics, Boston College, Chestnut Hill, Boston, MA 02467, USA."
        ]
      }, 
      {
        "givennames": "Pablo", 
        "email": "pablo.ordejon@icn2.cat", 
        "familyname": "Ordejon", 
        "affiliations": [
          "Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus Bellaterra, 8193 Barcelona, Spain."
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:dr-rd", 
    "title": "The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations", 
    "id": "1236", 
    "description": "elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron-phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The coarray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.", 
    "owner": 662, 
    "_oai": {
      "id": "oai:materialscloud.org:1236"
    }, 
    "conceptrecid": "1235", 
    "references": [
      {
        "url": "https://arxiv.org/abs/2109.08547", 
        "citation": "N. H. Protik, C. Li, M. Pruneda, D. Broido, and P. Ordej\u00f3n. \"Elphbolt: An ab initio solver for the coupled electron-phonon Boltzmann transport equations.\" arXiv preprint arXiv:2109.08547 (2021)", 
        "type": "Preprint"
      }
    ]
  }, 
  "updated": "2022-02-01T11:21:06.723669+00:00", 
  "revision": 6, 
  "id": "1236", 
  "created": "2022-01-31T09:06:10.678209+00:00"
}