Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

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{
  "revision": 1, 
  "id": "148", 
  "created": "2020-05-12T13:52:54.116773+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0027/v1", 
    "status": "published", 
    "title": "Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina", 
    "mcid": "2019.0027/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "The atomic structures of stable defect configurations associated to nitrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +3, +1, -1, and -3.", 
        "key": "Ni_xyz.zip", 
        "size": 9052, 
        "checksum": "md5:11800684a60a605f30cd7102e47ac099"
      }, 
      {
        "description": "The atomic structures of stable defect configurations associated to carbon impurities in alumina obtained under the condition of total charge in the simulation cell equal to  +4, +2, 0, -2, and -4.", 
        "key": "Ci_xyz.zip", 
        "size": 13687, 
        "checksum": "md5:a0f0a3727e1d3bba0dad0284475a3ed4"
      }, 
      {
        "description": "The atomic structures of stable defect configurations associated to hydrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +1, 0 and -1.", 
        "key": "Hi_xyz.zip", 
        "size": 11999, 
        "checksum": "md5:bda235a6b09049a8e42809ccaeda13fa"
      }, 
      {
        "description": "Description of the file contents.", 
        "key": "README.txt", 
        "size": 660, 
        "checksum": "md5:7b1b50414c950541fa9551ca18b5fa83"
      }
    ], 
    "owner": 44, 
    "_oai": {
      "id": "oai:materialscloud.org:148"
    }, 
    "keywords": [
      "extrinsic defects", 
      "Carbon", 
      "total charge", 
      "alumina", 
      "hydrogen", 
      "carbon", 
      "nitrogen"
    ], 
    "conceptrecid": "147", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevApplied.11.024040", 
        "url": "", 
        "comment": "", 
        "citation": "Z. Guo, F. Ambrosio, A. Pasquarello, Physical Review Applied 11, 024040 (2019)"
      }
    ], 
    "publication_date": "May 30, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "148", 
    "description": "This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in various charge states and structural relaxations with the PBE functional. The structural configurations related to carbon and nitrogen impurities are found to depend on the total charge set in the simulation cell.", 
    "version": 1, 
    "contributors": [
      {
        "email": "zhendong.guo@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Guo", 
        "givennames": "Zhendong"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Ambrosio", 
        "givennames": "Francesco"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-05-30T00:00:00+00:00"
}