Density of states of full and inverse Heusler magnetic alloys
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{
"id": "1954",
"updated": "2023-11-03T10:26:29.711762+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"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"
],
"email": "robin.hilgers@rwth-aachen.de",
"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"
}
],
"title": "Density of states of full and inverse Heusler magnetic alloys",
"_oai": {
"id": "oai:materialscloud.org:1954"
},
"keywords": [
"Density of States",
"density-functional theory",
"FLAPW",
"PBE",
"Magnetic Materials",
"Full Heusler",
"Inverse Heusler"
],
"publication_date": "Nov 03, 2023, 11:26:29",
"_files": [
{
"key": "Mn2WAlL21.aiida",
"description": "Failed DOS calculation of L21 Mn2WAl which is referenced in one of our upcoming publications",
"checksum": "md5:e809d38ef13dbae4fb3243b039e69d34",
"size": 52968921
},
{
"key": "L21Heuslers.aiida",
"description": "AiiDA database containing 53 L21 Heusler alloy FLAPW DOS results",
"checksum": "md5:9bd272ee77d1dcaa34be54b14be9e902",
"size": 9585945446
},
{
"key": "L21-UUID.txt",
"description": "UUID's of individual DOS calculations of the L21 Heusler structures",
"checksum": "md5:1122b6c1158d1221a646b3caeae59214",
"size": 2381
},
{
"key": "XAHeuslers.aiida",
"description": "AiiDA database containing 27 XA Heusler alloy FLAPW DOS results",
"checksum": "md5:713440b94b7ca12b16c5f7bfffd17fd9",
"size": 8964551432
},
{
"key": "XA-UUID.txt",
"description": "UUID's of individual DOS calculations of the XA Heusler structures",
"checksum": "md5:fdc410cc6b36c2fb559122759c8cb9e6",
"size": 1214
}
],
"references": [
{
"comment": "The FLEUR FLAPW code used for computation",
"doi": "10.5281/zenodo.7891361",
"citation": "D. Wortmann et al., Zenodo (2023)",
"url": "https://doi.org/10.5281/zenodo.7891361",
"type": "Software"
},
{
"comment": "AiiDA framework reference 1",
"doi": "10.1038/s41597-020-00638-4",
"citation": "S. P. Huber et al., Scientific Data 7 (2020)",
"url": "http://doi.org/10.1038/s41597-020-00638-4",
"type": "Journal reference"
},
{
"comment": "AiiDA framework reference 2",
"doi": "10.1016/j.commatsci.2020.110086",
"citation": "M. Uhrin et al., Computational Materials Science 187 (2021)",
"url": "https://doi.org/10.1016/j.commatsci.2020.110086",
"type": "Journal reference"
},
{
"comment": "Used AiiDA-FLEUR plugin",
"doi": "10.5281/zenodo.7893716",
"citation": "J. Br\u00f6der et al., Zenodo (2023)",
"url": "http://doi.org/10.5281/zenodo.7893716",
"type": "Software"
},
{
"comment": "Materials science tools used in the AiiDA-FLEUR plugin",
"doi": "10.5281/zenodo.7892182",
"citation": "H. Janssen et al., Zenodo (2023)",
"url": "http://doi.org/10.5281/zenodo.7892182",
"type": "Software"
}
],
"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",
"status": "published",
"license": "MIT License",
"conceptrecid": "1953",
"is_last": true,
"mcid": "2023.166",
"edited_by": 576,
"id": "1954",
"owner": 896,
"license_addendum": null,
"doi": "10.24435/materialscloud:v5-5z"
},
"revision": 20,
"created": "2023-10-29T23:16:44.779135+00:00"
}