Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β-Ga2O3

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{
  "revision": 1, 
  "id": "196", 
  "created": "2020-05-12T13:53:09.559192+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0048/v1", 
    "status": "published", 
    "title": "Defect Formation Energies of Interstitial C, Si, and Ge Impurities in \u03b2-Ga2O3", 
    "mcid": "2019.0048/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "XYZ file containing C, Si and Ge, defect structures in \u03b2-Ga2O3 in various charge states (q=+1,+2,+3)", 
        "key": "C_Si_Ge_interstitial-defect-structures-in_Ga2O3.xyz", 
        "size": 71277, 
        "checksum": "md5:712e2729a8cc0d600735a8e7525c4a72"
      }, 
      {
        "description": "cp2k input file for hybrid functional calculations", 
        "key": "cp2k-input.inp", 
        "size": 2929, 
        "checksum": "md5:1ddc5f344cb0c308deecf1932479de75"
      }, 
      {
        "description": "Snapshots of the lowest energy configurations of C, Si, and Ge defects in various charge states (q=+1,+2,+3)", 
        "key": "Fig_Ga2O3_Ge-Si-C_defects.pdf", 
        "size": 7378301, 
        "checksum": "md5:b112c69a7da7cbbd24a01abb6fa80c61"
      }
    ], 
    "owner": 49, 
    "_oai": {
      "id": "oai:materialscloud.org:196"
    }, 
    "keywords": [
      "defects", 
      "Ga2O3", 
      "hybrid functional"
    ], 
    "conceptrecid": "195", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1002/pssr.201800633", 
        "url": "https://onlinelibrary.wiley.com/doi/full/10.1002/pssr.201800633", 
        "comment": "", 
        "citation": "Assil Bouzid and Alfredo Pasquarello, Phys. Status Solidi RRL, 13 (8), 1800633 (2019)"
      }
    ], 
    "publication_date": "Sep 09, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "196", 
    "description": "We investigate formation energies of C, Si, and Ge defects in \u03b2-Ga2O3 through hybrid functional calculations. We find that the interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, while they are more stable at low Fermi energies in Ga-rich conditions. In n-type and Ga-rich conditions, interstitials of Si and Ge show significantly higher formation energies than their substitutional form, but this difference is less pronounced for C. Charge transition levels of interstitial defects lie in the upper part of the band-gap, and account for several measured levels in unintentionally doped and Ge-doped samples of \u03b2-Ga2O3.", 
    "version": 1, 
    "contributors": [
      {
        "email": "assil.bouzid@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Bouzid", 
        "givennames": "Assil"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-09-09T00:00:00+00:00"
}