TY  - CHART
AU  - Hilgers, Robin
AU  - Wortmann, Daniel
AU  - Blügel, Stefan
TI  - Density of states of full and inverse Heusler magnetic alloys
PB  - Materials Cloud
M1  - FZJ-2023-04274
PY  - 2023
N1  - MIT License  Materaials Cloud Archive
AB  - 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.
KW  - Density of States (Other)
KW  - density-functional theory (Other)
KW  - FLAPW (Other)
KW  - PBE (Other)
KW  - Magnetic Materials (Other)
KW  - Full Heusler (Other)
KW  - Inverse Heusler (Other)
LB  - PUB:(DE-HGF)32
DO  - DOI:10.24435/materialscloud:v5-5z
UR  - https://juser.fz-juelich.de/record/1017737
ER  -