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001     1017737
005     20231124201900.0
024 7 _ |a 10.24435/materialscloud:v5-5z
|2 doi
037 _ _ |a FZJ-2023-04274
041 _ _ |a English
100 1 _ |a Hilgers, Robin
|0 P:(DE-Juel1)179506
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245 _ _ |a Density of states of full and inverse Heusler magnetic alloys
260 _ _ |c 2023
|b Materials Cloud
336 7 _ |a MISC
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336 7 _ |a Dataset
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500 _ _ |a MIT License Materaials Cloud Archive
520 _ _ |a 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 V₂NiSbWe acknowledge the computing resources granted by the JSC (Project: fleur4htc) on the supercomputer JURECA-DC at Forschungszentrum Jülich. This work was performed as part of the Helmholtz School for Data Science in Life, Earth and Energy (HDS-LEE) and received funding from the Helmholtz Association of German Research Centres.
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536 _ _ |a HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)
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588 _ _ |a Dataset connected to DataCite
650 _ 7 |a Density of States
|2 Other
650 _ 7 |a density-functional theory
|2 Other
650 _ 7 |a FLAPW
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650 _ 7 |a PBE
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650 _ 7 |a Magnetic Materials
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650 _ 7 |a Full Heusler
|2 Other
650 _ 7 |a Inverse Heusler
|2 Other
700 1 _ |a Wortmann, Daniel
|0 P:(DE-Juel1)131042
|b 1
|u fzj
700 1 _ |a Blügel, Stefan
|0 P:(DE-Juel1)130548
|b 2
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773 _ _ |a 10.24435/materialscloud:v5-5z
|y 2023
856 4 _ |u https://doi.org/10.24435/materialscloud:v5-5z
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