Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations
JSON Export
{
"revision": 31,
"id": "1752",
"created": "2023-04-24T10:28:11.002268+00:00",
"metadata": {
"doi": "10.24435/materialscloud:dk-wq",
"status": "published",
"title": "Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations",
"mcid": "2023.180",
"license_addendum": null,
"_files": [
{
"description": "UUID's of individual films based on Ag substrates",
"key": "AgUUID.txt",
"size": 57708,
"checksum": "md5:6a5e5db4b125fc0700d1f1c134f7f67b"
},
{
"description": "AiiDA database of Ag substrate based films which do contain Fe or Co in the magnetic layers",
"key": "AgBased2DFilmsCoFe.aiida",
"size": 8946877452,
"checksum": "md5:2d802a95dcd881ca0661692b1a438e16"
},
{
"description": "AiiDA database of Ag substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "AgBased2DFilmsNoCoFe.aiida",
"size": 11013845466,
"checksum": "md5:c7b38ca5305c96c806cb6e469c18d109"
},
{
"description": "UUID's of individual films based on Au substrates",
"key": "AuUUID.txt",
"size": 57708,
"checksum": "md5:05bd7555431b2af92b3c0c850c684d36"
},
{
"description": "AiiDA database of Au substrate based films which do contain Fe or Co in the magnetic layers",
"key": "AuBased2DFilmsCoFe.aiida",
"size": 8499028676,
"checksum": "md5:98e98c628d28fc417f798b6123fe408e"
},
{
"description": "AiiDA database of Au substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "AuBased2DFilmsNoCoFe.aiida",
"size": 9857644025,
"checksum": "md5:2f625e554b70b545af015a1d1afd06e1"
},
{
"description": "UUID's of individual films based on Ir substrates",
"key": "IrUUID.txt",
"size": 57708,
"checksum": "md5:01508cb96109fbcf3a67fd2e24cb3c58"
},
{
"description": "AiiDA database of Ir substrate based films which do contain Fe or Co in the magnetic layers",
"key": "IrBased2DFilmsCoFe.aiida",
"size": 8060028532,
"checksum": "md5:9c5b264586af0da2a39c6921231e2049"
},
{
"description": "AiiDA database of Ir substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "IrBased2DFilmsNoCoFe.aiida",
"size": 10359403953,
"checksum": "md5:94c3d42510cf1e654508af182ccb6815"
},
{
"description": "UUID's of individual films based on Pd substrates",
"key": "PdUUID.txt",
"size": 57708,
"checksum": "md5:732f867cdfcc25f08391b59d5c5991b5"
},
{
"description": "AiiDA database of Pd substrate based films which do contain Fe or Co in the magnetic layers",
"key": "PdBased2DFilmsCoFe.aiida",
"size": 8685246647,
"checksum": "md5:48a82269caf4c82c892c41aa0877667f"
},
{
"description": "AiiDA database of Pd substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "PdBased2DFilmsNoCoFe.aiida",
"size": 10583798886,
"checksum": "md5:23fde49debed277382147a62636b1f00"
},
{
"description": "UUID's of individual films based on Pt substrates",
"key": "PtUUID.txt",
"size": 57708,
"checksum": "md5:8aee0ee7348281a901d93e3564736cf3"
},
{
"description": "AiiDA database of Pt substrate based films which do contain Fe or Co in the magnetic layers",
"key": "PtBased2DFilmsCoFe.aiida",
"size": 8623675891,
"checksum": "md5:cff869773fce5694aa8548e02985aeca"
},
{
"description": "AiiDA database of Pt substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "PtBased2DFilmsNoCoFe.aiida",
"size": 10620710241,
"checksum": "md5:6ebfd31ed3b81718ad5546f6042efad6"
},
{
"description": "UUID's of individual films based on Rh substrates",
"key": "RhUUID.txt",
"size": 57708,
"checksum": "md5:fb4d57fbc1ebe9436bb599ea8c3943a2"
},
{
"description": "AiiDA database of Rh substrate based films which do contain Fe or Co in the magnetic layers",
"key": "RhBased2DFilmsCoFe.aiida",
"size": 8105942787,
"checksum": "md5:639e2a2eea35c8c9acbf23f78be4af89"
},
{
"description": "AiiDA database of Rh substrate based films which do not contain Fe or Co in the magnetic layers",
"key": "RhBased2DFilmsNoCoFe.aiida",
"size": 10512817067,
"checksum": "md5:780b15f8002e4047d010b6638eb2859c"
}
],
"owner": 896,
"_oai": {
"id": "oai:materialscloud.org:1752"
},
"keywords": [
"2D materials",
"Magnetic Materials",
"3d Transition Metals",
"Noble-Metal Substrates",
"FLAPW",
"PBE",
"Thin Films",
"Structural Relaxation"
],
"conceptrecid": "1751",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.18154/rwth-2024-09243",
"url": "https://doi.org/10.18154/rwth-2024-09243",
"comment": "PhD thesis discussing the simulation setup and utilization of the data",
"citation": "R. Hilgers, PhD Thesis, RWTH Aachen (2024)"
},
{
"type": "Preprint",
"doi": "10.48550/arXiv.2311.15430",
"url": "https://doi.org/10.48550/arXiv.2311.15430",
"comment": "Paper in which the simulation setup, context and data utilization is described",
"citation": "R. Hilgers, D. Wortmann, and S. Bl\u00fcgel, arXiv (2023)"
},
{
"type": "Software",
"doi": "10.5281/zenodo.7891361",
"url": "https://doi.org/10.5281/zenodo.7891361",
"comment": "The FLEUR FLAPW code used for computation",
"citation": "D. Wortmann et al., Zenodo (2023)"
},
{
"type": "Journal reference",
"doi": "10.1038/s41597-020-00638-4",
"url": "https://doi.org/10.1038/s41597-020-00638-4",
"comment": "AiiDA framework reference 1",
"citation": "S. P. Huber et al., Scientific Data 7 (2020)"
},
{
"type": "Journal reference",
"doi": "10.1016/j.commatsci.2020.110086",
"url": "https://doi.org/10.1016/j.commatsci.2020.110086",
"comment": "AiiDA framework reference 2",
"citation": "M. Uhrin et al., Computational Materials Science 187 (2021)"
},
{
"type": "Software",
"doi": "10.5281/zenodo.7893716",
"url": "https://doi.org/10.5281/zenodo.7893716",
"comment": "Used AiiDA-FLEUR plugin",
"citation": "J. Br\u00f6der et al., Zenodo (2023)"
},
{
"type": "Software",
"doi": "10.5281/zenodo.7892182",
"url": "https://doi.org/10.5281/zenodo.7892182",
"comment": "Materials science tools used in the AiiDA-FLEUR plugin",
"citation": "H. Janssen et al., Zenodo (2023)"
}
],
"publication_date": "Nov 22, 2023, 09:12:37",
"license": "MIT License",
"id": "1752",
"description": "The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The substrates are modelled by five layers of Ag, Au, Pd, Pt, Rh or Ir in the (001) orientation. Nearly all structures (6282) have been relaxed, i.e. their ground state atomic configuration has been determined by density functional theory calculations. This has been achieved using a workflow implemented in the AiiDA-FLEUR package that first determines the substrate lattice constant and then relaxes the interlayer distances of the ad-layers using the forces calculated. All simulations have been performed using the FLAPW code FLEUR with the standard GGA-PBE exchange-correlation functional. A significant portion of these 3d thin films exhibits magnetic properties and thus could have applications in emerging technological fields such as e.g. spintronics. Therefore, the database also includes the magnetic properties of the relaxed films. However, no systematic investigation of possible magnetic configuration was performed and hence not in all cases the magnetic ground state might be included.",
"version": 1,
"contributors": [
{
"email": "robin.hilgers@rwth-aachen.de",
"affiliations": [
"Department of Physics, RWTH Aachen University, Aachen, Germany",
"Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany"
],
"familyname": "Hilgers",
"givennames": "Robin"
},
{
"affiliations": [
"Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany"
],
"familyname": "Wortmann",
"givennames": "Daniel"
},
{
"affiliations": [
"Department of Physics, RWTH Aachen University, Aachen, Germany",
"Institute for Advanced Simulation (IAS-1), Forschungszentrum J\u00fclich and JARA, J\u00fclich, Germany"
],
"familyname": "Bl\u00fcgel",
"givennames": "Stefan"
}
],
"edited_by": 896
},
"updated": "2024-11-05T19:06:49.124136+00:00"
}