First-principles predictions of Hall and drift mobilities in semiconductors

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{
  "revision": 12, 
  "id": "797", 
  "created": "2021-03-29T10:10:22.865826+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:b2-j5", 
    "status": "published", 
    "title": "First-principles predictions of Hall and drift mobilities in semiconductors", 
    "mcid": "2021.94", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "README.txt with a detailed description of the content of the Data.tar.gz", 
        "key": "README.txt", 
        "size": 4373, 
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      {
        "description": "File with all the data", 
        "key": "Data.tar.gz", 
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    ], 
    "owner": 115, 
    "_oai": {
      "id": "oai:materialscloud.org:797"
    }, 
    "keywords": [
      "electron-phonon coupling", 
      "transport", 
      "carrier mobility", 
      "first principles", 
      "Hall factor", 
      "Marie Curie Fellowship", 
      "MARVEL", 
      "SNSF"
    ], 
    "conceptrecid": "796", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "https://doi.org/10.1103/PhysRevResearch.3.043022", 
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.043022", 
        "comment": "Paper in which the method is described", 
        "citation": "S. Ponc\u00e9, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino, Phys. Rev. Research 3, 043022 (2021)"
      }, 
      {
        "type": "Preprint", 
        "doi": "", 
        "url": "https://arxiv.org/abs/2105.04192", 
        "comment": "Preprint where the data is discussed", 
        "citation": "S. Ponc\u00e9, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino, arXiv:2105.04192 (2021)"
      }
    ], 
    "publication_date": "Jun 25, 2021, 17:28:49", 
    "license": "GNU Library General Public License v2.0 only", 
    "id": "797", 
    "description": "Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we present and analyse a comprehensive and efficient approach to compute the intrinsic, phonon-limited drift and Hall carrier mobilities of semiconductors, within the framework of the first-principles Boltzmann transport equation. \nThe methodology exploits a novel approach for estimating quadrupole tensors and including them in the electron-phonon interactions, and capitalises on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows to assess common approximations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. A detailed analysis is showcased on ten prototypical semiconductors, namely diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO. By comparing this extensive dataset with available experimental data, we explore the intrinsic nature of phonon-limited carrier transport and magnetotransport phenomena in these compounds. We find that the most accurate calculations predict Hall mobilities up to a factor of two larger than experimental data; this could point to promising experimental improvements in the samples quality, or to the limitations of density-function theory in predicting the carrier effective masses and overscreening the electron-phonon matrix elements. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors.", 
    "version": 1, 
    "contributors": [
      {
        "email": "samuel.ponce@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "email": "francesco.macheda@kcl.ac.uk", 
        "affiliations": [
          "Department of Physics, King\u2019s College London, Strand, London WC2R 2LS, United Kingdom"
        ], 
        "familyname": "Macheda", 
        "givennames": "Francesco"
      }, 
      {
        "email": "emargine@binghamton.edu", 
        "affiliations": [
          "Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, NY 13902, USA"
        ], 
        "familyname": "Margine", 
        "givennames": "Elena Roxana"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }, 
      {
        "email": "nicola.bonini@kcl.ac.uk", 
        "affiliations": [
          "Department of Physics, King\u2019s College London, Strand, London WC2R 2LS, United Kingdom"
        ], 
        "familyname": "Bonini", 
        "givennames": "Nicola"
      }, 
      {
        "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"
        ], 
        "familyname": "Giustino", 
        "givennames": "Feliciano"
      }
    ], 
    "edited_by": 115
  }, 
  "updated": "2021-12-06T14:33:06.235981+00:00"
}