The JuHemd (Jülich-Heusler-magnetic-database) of the Monte Carlo simulated critical temperatures of the magnetic phase transition for experimentally reported Heusler and Heusler-like materials
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{
"revision": 9,
"metadata": {
"id": "1258",
"title": "The JuHemd (J\u00fclich-Heusler-magnetic-database) of the Monte Carlo simulated critical temperatures of the magnetic phase transition for experimentally reported Heusler and Heusler-like materials",
"contributors": [
{
"givennames": "Roman",
"affiliations": [
"Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation, Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich, Germany"
],
"email": "r.kovacik@fz-juelich.de",
"familyname": "Kov\u00e1\u010dik"
},
{
"givennames": "Phivos",
"affiliations": [
"Department of Physics, National and Kapodistrian University of Athens, 15784 Zografou, Greece"
],
"familyname": "Mavropoulos"
},
{
"givennames": "Stefan",
"affiliations": [
"Peter Gr\u00fcnberg Institut and Institute for Advanced Simulation, Forschungszentrum J\u00fclich and JARA, D-52425 J\u00fclich, Germany"
],
"familyname": "Bl\u00fcgel"
}
],
"license_addendum": null,
"_oai": {
"id": "oai:materialscloud.org:1258"
},
"status": "published",
"mcid": "2022.28",
"owner": 684,
"license": "Creative Commons Attribution 4.0 International",
"doi": "10.24435/materialscloud:ww-pv",
"edited_by": 576,
"publication_date": "Feb 17, 2022, 09:28:09",
"_files": [
{
"key": "JuHemd.json",
"checksum": "md5:256d82712de963d916d1eaad25648dda",
"description": "database file",
"size": 5120066
},
{
"key": "README.txt",
"checksum": "md5:039b23b1b3ac1a88ec88e9d7e5687a36",
"description": "description of the database file",
"size": 6989
}
],
"references": [
{
"url": "https://jukkr.fz-juelich.de",
"type": "Software",
"citation": "JuKKR - the KKR codes from J\u00fclich",
"comment": "Reference for the JuKKR codes that implement the Korringa-Kohn-Rostoker Green function method"
},
{
"type": "Preprint",
"citation": "R. Kov\u00e1\u010dik, P. Mavropoulos, and S. Bl\u00fcgel, (in preparation)"
}
],
"description": "The JuHemd (J\u00fclich-Heusler-magnetic-database) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and Heusler-like materials, as found by density functional calculations augmented by the Monte Carlo method, and as reported by experiment in the literature.\nThe database contains results on 400 compounds, many of them with different setups of the chemical order/disorder, totaling 776 systems. The ground state electronic structure was obtained by density functional theory calculations with the JuKKR code. Two exchange-correlation functionals were employed: the local density approximation (LDA) and the generalized gradient approximation (GGA). The chemical disorder was treated within the coherent-potential approximation. For 306 materials (627 systems) with sizable magnetization, the Heisenberg exchange parameters were evaluated using the method of infinitesimal rotations and the Tc was determined by our in-house Monte Carlo program. The simulated data for all the compounds in the database are accompanied by experimental data published in the literature: the crystal structure, the lattice constant, the Tc and the character of the magnetic phase transition. The correlation between the experimental reports and the results for LDA and GGA functionals and the statistical analysis of these results will be published elsewhere.",
"is_last": true,
"keywords": [
"Heusler alloy",
"critical temperature",
"magnetic phase transition",
"magnetic structure",
"density functional theory",
"KKR",
"Monte Carlo",
"JuHemd",
"JLVMD",
"ERC",
"MaX"
],
"conceptrecid": "1257",
"version": 1
},
"created": "2022-02-16T14:01:43.831417+00:00",
"id": "1258",
"updated": "2022-02-17T08:28:09.306634+00:00"
}