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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

Roman Kováčik1*, Phivos Mavropoulos2, Stefan Blügel1

1 Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich, Germany

2 Department of Physics, National and Kapodistrian University of Athens, 15784 Zografou, Greece

* Corresponding authors emails: r.kovacik@fz-juelich.de
DOI10.24435/materialscloud:ww-pv [version v1]

Publication date: Feb 17, 2022

How to cite this record

Roman Kováčik, Phivos Mavropoulos, Stefan Blügel, 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, Materials Cloud Archive 2022.28 (2022), doi: 10.24435/materialscloud:ww-pv.

Description

The JuHemd (Jülich-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. The 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.

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Files

File name Size Description
JuHemd.json
MD5md5:256d82712de963d916d1eaad25648dda
4.9 MiB database file
README.txt
MD5md5:039b23b1b3ac1a88ec88e9d7e5687a36
6.8 KiB description of the database file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Software (Reference for the JuKKR codes that implement the Korringa-Kohn-Rostoker Green function method)
Preprint
R. Kováčik, P. Mavropoulos, and S. Blügel, (in preparation)

Keywords

Heusler alloy critical temperature magnetic phase transition magnetic structure density functional theory KKR Monte Carlo JuHemd JLVMD ERC MaX

Version history:

2022.28 (version v1) [This version] Feb 17, 2022 DOI10.24435/materialscloud:ww-pv