2026-05-27T03:25:58Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1954 2023-11-03T11:26:29Z openaire_data community-mcarchive

Hilgers, Robin Hilgers, Robin Wortmann, Daniel Blügel, Stefan 2023-11-03 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 text/markdown application/octet-stream text/plain application/octet-stream application/octet-stream text/plain https://doi.org/10.24435/materialscloud:v5-5z oai:materialscloud.org:1954 mcid:2023.166 eng Materials Cloud https://doi.org/10.18154/RWTH-2024-09243 https://doi.org/10.5281/zenodo.7891361 https://doi.org/10.1038/s41597-020-00638-4 https://doi.org/10.1016/j.commatsci.2020.110086 https://doi.org/10.5281/zenodo.7893716 https://doi.org/10.5281/zenodo.7892182 https://renkulab.io/projects/new?data=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 https://renkulab.io/projects/new?data=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 https://renkulab.io/projects/new?data=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 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:g7-pm info:eu-repo/semantics/openAccess MIT License https://opensource.org/licenses/MIT Density of States density-functional theory FLAPW PBE Magnetic Materials Full Heusler Inverse Heusler Density of states of full and inverse Heusler magnetic alloys info:eu-repo/semantics/other