001017737 001__ 1017737
001017737 005__ 20231124201900.0
001017737 0247_ $$2doi$$a10.24435/materialscloud:v5-5z
001017737 037__ $$aFZJ-2023-04274
001017737 041__ $$aEnglish
001017737 1001_ $$0P:(DE-Juel1)179506$$aHilgers, Robin$$b0$$eCorresponding author$$ufzj
001017737 245__ $$aDensity of states of full and inverse Heusler magnetic alloys
001017737 260__ $$bMaterials Cloud$$c2023
001017737 3367_ $$2BibTeX$$aMISC
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001017737 500__ $$aMIT License  Materaials Cloud Archive
001017737 520__ $$aThe 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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001017737 536__ $$0G:(DE-Juel1)HDS-LEE-20190612$$aHDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612)$$cHDS-LEE-20190612$$x1
001017737 588__ $$aDataset connected to DataCite
001017737 650_7 $$2Other$$aDensity of States
001017737 650_7 $$2Other$$adensity-functional theory
001017737 650_7 $$2Other$$aFLAPW
001017737 650_7 $$2Other$$aPBE
001017737 650_7 $$2Other$$aMagnetic Materials
001017737 650_7 $$2Other$$aFull Heusler
001017737 650_7 $$2Other$$aInverse Heusler
001017737 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b1$$ufzj
001017737 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
001017737 773__ $$a10.24435/materialscloud:v5-5z$$y2023
001017737 8564_ $$uhttps://doi.org/10.24435/materialscloud:v5-5z
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