Ab-initio study of electronic and magnetic properties of CoIrMnZ (Z = Al, Si, Ga, Ge) Heusler alloys

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Using first principles calculations based on density functional theory, we study electronic and magnetic properties of CoIrMnZ (Z = Al, Si, Ga, Ge) Heusler systems. Based on the electronic structure calculations, CoIrMnSi and CoIrMnGe are predicted to be half-metallic. For the studied systems, the ground state magnetic configurations are found to be ferromagnetic with magnetic moment consistent with the Slater-Pauling rule. The calculated ferromagnetic transition temperatures are much higher than the room temperature for all the cases. The effect of spin orbit coupling has been discussed on the electronic structure for all the systems studied here. Furthermore, we construct junctions with MgO along (001) direction. The MnZ terminations are found to be energetically more favourable compared to the CoIr terminations. After discussing the tunnelling conductance, we find that CoIrMnSi/MgO/CoIrMnSi could be a promising magnetic tunnelling junction (MTJ) candidate.

Original languageEnglish
Article number166092
JournalJournal of Magnetism and Magnetic Materials
Publication statusPublished - 2020 Mar 15


  • Density functional theory
  • Density of states
  • Half-metallic
  • Heusler alloys


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