Density of states of full and inverse Heusler magnetic alloys


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{
  "revision": 20, 
  "created": "2023-10-29T23:16:44.779135+00:00", 
  "updated": "2023-11-03T10:26:29.711762+00:00", 
  "id": "1954", 
  "metadata": {
    "owner": 896, 
    "license_addendum": null, 
    "title": "Density of states of full and inverse Heusler magnetic alloys", 
    "references": [
      {
        "citation": "D. Wortmann et al., Zenodo (2023)", 
        "type": "Software", 
        "doi": "10.5281/zenodo.7891361", 
        "comment": "The FLEUR FLAPW code used for computation", 
        "url": "https://doi.org/10.5281/zenodo.7891361"
      }, 
      {
        "citation": "S. P. Huber et al., Scientific Data 7 (2020)", 
        "type": "Journal reference", 
        "doi": "10.1038/s41597-020-00638-4", 
        "comment": "AiiDA framework reference 1", 
        "url": "http://doi.org/10.1038/s41597-020-00638-4"
      }, 
      {
        "citation": "M. Uhrin et al., Computational Materials Science 187 (2021)", 
        "type": "Journal reference", 
        "doi": "10.1016/j.commatsci.2020.110086", 
        "comment": "AiiDA framework reference 2", 
        "url": "https://doi.org/10.1016/j.commatsci.2020.110086"
      }, 
      {
        "citation": "J. Br\u00f6der et al., Zenodo (2023)", 
        "type": "Software", 
        "doi": "10.5281/zenodo.7893716", 
        "comment": "Used AiiDA-FLEUR plugin", 
        "url": "http://doi.org/10.5281/zenodo.7893716"
      }, 
      {
        "citation": "H. Janssen et al., Zenodo (2023)", 
        "type": "Software", 
        "doi": "10.5281/zenodo.7892182", 
        "comment": "Materials science tools used in the AiiDA-FLEUR plugin", 
        "url": "http://doi.org/10.5281/zenodo.7892182"
      }
    ], 
    "mcid": "2023.166", 
    "description": "The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2\u2081) and inverse (XA) Heusler alloys. The examined crystal structures were taken from the Materials Project database. The data was obtained to examine the spin-polarization of the density of states amongst different compounds. The FLAPW code FLEUR has been combined with the GGA-based PBE functional to compute the structures. Spin-orbit interaction has been considered in second variation within the presented calculations. \nComplete list of included Heusler compounds: \n\u2013 L2\u2081: Co\u2082CrSb, Co\u2082GeCr, Co\u2082HfAl, Co\u2082HfGa, Co\u2082HfIn, Co\u2082ScGe, Co\u2082SnNb, Co\u2082VZn, Co\u2082ZnGe, Co\u2082ZnNb, Co\u2082ZnTa, Co\u2082ZrGa, Cu\u2082FeSn, Cu\u2082MnSb, Cu\u2082MnSn, Fe\u2082CoGa, Fe\u2082CoGe, Fe\u2082CoSi, Fe\u2082CrGa, Fe\u2082CrSi, Fe\u2082CrSi, Fe\u2082CrSn, Fe\u2082CrSn, Fe\u2082TaGe, Fe\u2082TiGa, Fe\u2082TiIn, FeMn\u2082P, Ir\u2082FeGa, Ir\u2082TcTl, Mn\u2082CrSi, Mn\u2082RuSi, Mn\u2082TaGe, Mn\u2082VIn, Mn\u2082WGa, Ni\u2082FeGa, Ni\u2082MnSb, Ni\u2082MnSi, Ni\u2082MnSn, Rh\u2082FeGa, Rh\u2082FeIn, Rh\u2082FeSn, Rh2MnSi, Rh2MnSn, Rh2TiMn, Rh2ZnFe, Ru2FeGe, Ru2FeSi, Ru2FeSn, Ru2ZrSb, Sc2MnSi, Sc2MnSn, ScCo2Sn, and Ti2CoIr\n\u2013 XA: Fe\u2082CoGa, Fe\u2082CoSi, Fe\u2082NiSi, Mn\u2082CoGa, Mn\u2082CoGe, Mn\u2082CoIn, Mn\u2082CoSb, Mn\u2082CoSi, Mn\u2082CoSn, Mn\u2082CuGe, Mn\u2082CuSb, Mn\u2082NiSb, Mn\u2082NiSi, Ni\u2082MnSb, Sc\u2082MnSi, Sc\u2082MnSn, Ti\u2082CoGe, Ti\u2082CoIn, Ti\u2082CoSi,  Ti\u2082CuAl, Ti\u2082FeSi, Ti\u2082NiAl, Ti\u2082NiGa, Ti\u2082NiIn, Ti\u2082MnSi, Ti\u2082ZnAl, and V\u2082NiSb", 
    "version": 1, 
    "id": "1954", 
    "publication_date": "Nov 03, 2023, 11:26:29", 
    "is_last": true, 
    "doi": "10.24435/materialscloud:v5-5z", 
    "_files": [
      {
        "description": "Failed DOS calculation of L21 Mn2WAl which is referenced in one of our upcoming publications", 
        "size": 52968921, 
        "key": "Mn2WAlL21.aiida", 
        "checksum": "md5:e809d38ef13dbae4fb3243b039e69d34"
      }, 
      {
        "description": "AiiDA database containing 53 L21 Heusler alloy FLAPW DOS results", 
        "size": 9585945446, 
        "key": "L21Heuslers.aiida", 
        "checksum": "md5:9bd272ee77d1dcaa34be54b14be9e902"
      }, 
      {
        "description": "UUID's of individual DOS calculations of the L21 Heusler structures", 
        "size": 2381, 
        "key": "L21-UUID.txt", 
        "checksum": "md5:1122b6c1158d1221a646b3caeae59214"
      }, 
      {
        "description": "AiiDA database containing 27 XA Heusler alloy FLAPW DOS results", 
        "size": 8964551432, 
        "key": "XAHeuslers.aiida", 
        "checksum": "md5:713440b94b7ca12b16c5f7bfffd17fd9"
      }, 
      {
        "description": "UUID's of individual DOS calculations of the XA Heusler structures", 
        "size": 1214, 
        "key": "XA-UUID.txt", 
        "checksum": "md5:fdc410cc6b36c2fb559122759c8cb9e6"
      }
    ], 
    "conceptrecid": "1953", 
    "edited_by": 576, 
    "status": "published", 
    "_oai": {
      "id": "oai:materialscloud.org:1954"
    }, 
    "license": "MIT License", 
    "contributors": [
      {
        "email": "robin.hilgers@rwth-aachen.de", 
        "givennames": "Robin", 
        "affiliations": [
          "Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany", 
          "Department of Physics, RWTH Aachen University, Aachen, Germany"
        ], 
        "familyname": "Hilgers"
      }, 
      {
        "givennames": "Daniel", 
        "affiliations": [
          "Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany"
        ], 
        "familyname": "Wortmann"
      }, 
      {
        "givennames": "Stefan", 
        "affiliations": [
          "Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany", 
          "Department of Physics, RWTH Aachen University, Aachen, Germany"
        ], 
        "familyname": "Bl\u00fcgel"
      }
    ], 
    "keywords": [
      "Density of States", 
      "density-functional theory", 
      "FLAPW", 
      "PBE", 
      "Magnetic Materials", 
      "Full Heusler", 
      "Inverse Heusler"
    ]
  }
}