materialscloud:2023.166
Published November 3, 2023 | Version v1
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Density of states of full and inverse Heusler magnetic alloys

Creators

  • 1. Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA, Jülich, Germany
  • 2. Department of Physics, RWTH Aachen University, Aachen, Germany

* Contact person

Description

The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) 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. Complete list of included Heusler compounds: – L2₁: Co₂CrSb, Co₂GeCr, Co₂HfAl, Co₂HfGa, Co₂HfIn, Co₂ScGe, Co₂SnNb, Co₂VZn, Co₂ZnGe, Co₂ZnNb, Co₂ZnTa, Co₂ZrGa, Cu₂FeSn, Cu₂MnSb, Cu₂MnSn, Fe₂CoGa, Fe₂CoGe, Fe₂CoSi, Fe₂CrGa, Fe₂CrSi, Fe₂CrSi, Fe₂CrSn, Fe₂CrSn, Fe₂TaGe, Fe₂TiGa, Fe₂TiIn, FeMn₂P, Ir₂FeGa, Ir₂TcTl, Mn₂CrSi, Mn₂RuSi, Mn₂TaGe, Mn₂VIn, Mn₂WGa, Ni₂FeGa, Ni₂MnSb, Ni₂MnSi, Ni₂MnSn, Rh₂FeGa, Rh₂FeIn, Rh₂FeSn, Rh2MnSi, Rh2MnSn, Rh2TiMn, Rh2ZnFe, Ru2FeGe, Ru2FeSi, Ru2FeSn, Ru2ZrSb, Sc2MnSi, Sc2MnSn, ScCo2Sn, and Ti2CoIr – XA: Fe₂CoGa, Fe₂CoSi, Fe₂NiSi, Mn₂CoGa, Mn₂CoGe, Mn₂CoIn, Mn₂CoSb, Mn₂CoSi, Mn₂CoSn, Mn₂CuGe, Mn₂CuSb, Mn₂NiSb, Mn₂NiSi, Ni₂MnSb, Sc₂MnSi, Sc₂MnSn, Ti₂CoGe, Ti₂CoIn, Ti₂CoSi, Ti₂CuAl, Ti₂FeSi, Ti₂NiAl, Ti₂NiGa, Ti₂NiIn, Ti₂MnSi, Ti₂ZnAl, and V₂NiSb

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References

Journal reference (PhD thesis in which the data and the simulation parameters are discussed)
R. Hilgers, PhD Thesis, RWTH Aachen (2024), doi: 10.18154/RWTH-2024-09243

Software (The FLEUR FLAPW code used for computation)
D. Wortmann et al., Zenodo (2023), doi: 10.5281/zenodo.7891361

Journal reference (AiiDA framework reference 1)
S. P. Huber et al., Scientific Data 7 (2020), doi: 10.1038/s41597-020-00638-4

Journal reference (AiiDA framework reference 2)
M. Uhrin et al., Computational Materials Science 187 (2021), doi: 10.1016/j.commatsci.2020.110086

Software (Used AiiDA-FLEUR plugin)
J. Bröder et al., Zenodo (2023), doi: 10.5281/zenodo.7893716

Software (Materials science tools used in the AiiDA-FLEUR plugin)
H. Janssen et al., Zenodo (2023), doi: 10.5281/zenodo.7892182