Publication date: Feb 17, 2022
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.
No Explore or Discover sections associated with this archive record.
|4.9 MiB||database file|
|6.8 KiB||description of the database file|