Density of states of full and inverse Heusler magnetic alloys

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Hilgers, Robin</dc:creator>
  <dc:creator>Wortmann, Daniel</dc:creator>
  <dc:creator>Blügel, Stefan</dc:creator>
  <dc:date>2023-11-03</dc:date>
  <dc:description>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</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2023.166</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:v5-5z</dc:identifier>
  <dc:identifier>mcid:2023.166</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1954</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>MIT License https://spdx.org/licenses/MIT.html</dc:rights>
  <dc:subject>Density of States</dc:subject>
  <dc:subject>density-functional theory</dc:subject>
  <dc:subject>FLAPW</dc:subject>
  <dc:subject>PBE</dc:subject>
  <dc:subject>Magnetic Materials</dc:subject>
  <dc:subject>Full Heusler</dc:subject>
  <dc:subject>Inverse Heusler</dc:subject>
  <dc:title>Density of states of full and inverse Heusler magnetic alloys</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>