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@MISC{Hilgers:1017737,
      author       = {Hilgers, Robin and Wortmann, Daniel and Blügel, Stefan},
      title        = {{D}ensity of states of full and inverse {H}eusler magnetic
                      alloys},
      publisher    = {Materials Cloud},
      reportid     = {FZJ-2023-04274},
      year         = {2023},
      note         = {MIT License Materaials Cloud Archive},
      abstract     = {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.},
      keywords     = {Density of States (Other) / density-functional theory
                      (Other) / FLAPW (Other) / PBE (Other) / Magnetic Materials
                      (Other) / Full Heusler (Other) / Inverse Heusler (Other)},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {899 - ohne Topic (POF4-899) / HDS LEE - Helmholtz School
                      for Data Science in Life, Earth and Energy (HDS LEE)
                      (HDS-LEE-20190612)},
      pid          = {G:(DE-HGF)POF4-899 / G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/materialscloud:v5-5z},
      url          = {https://juser.fz-juelich.de/record/1017737},
}