Journal of Superconductivity and Novel Magnetism

, Volume 30, Issue 4, pp 1035–1049 | Cite as

The Effect of Substitution of As for Ga on the Topological Phase and Structural, Electronic and Magnetic Properties of Mn 2 ZrGa Heusler Alloy

  • Ahmad Amirabadizadeh
  • Seyyed Amir Abbas Emami
  • Zahra Nourbakhsh
  • Seyyed Mojtaba Alavi Sadr
  • Seyyed Madhy Baizaee
Original Paper


The structural, electronic, and magnetic properties and existence of the topological insulator and metal phase of full-Heusler Mn2ZrGa1−xAs x (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by using the first-principles full-potential linearized augmented plane wave (FP-LAPW) method. The electronic structure results indicate that the half-metallic character for the whole series exhibits a pseudo-gap for compounds with x = 0, 0.25, and 1 and a real gap for x = 0.5 and 0.75. It was found that the total magnetic moment decreases linearly with increasing As content and follows the Slater–Pauling rule. The results also predict that the whole series from x = 0 to 1 shows ferrimagnetic ordering with antiparallel alignment between Mn and Zr moments. The results of the topological band structure show that for the equilibrium lattice parameter, the Mn2ZrGa1−xAs x alloys have normal band order. Moreover, the effect of lattice parameter change on the band order of these alloys is investigated. By increasing the lattice parameter, the inverted band order occurs for the Mn2ZrAs compound.


Half metals Density functional calculations Electronic structures Magnetic properties Topological phase 


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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Ahmad Amirabadizadeh
    • 1
  • Seyyed Amir Abbas Emami
    • 1
  • Zahra Nourbakhsh
    • 2
  • Seyyed Mojtaba Alavi Sadr
    • 3
  • Seyyed Madhy Baizaee
    • 4
  1. 1.Department of Physics, Faculty of ScienceUniversity of BirjandBirjandIran
  2. 2.Physics Department, Faculty of ScienceUniversity of IsfahanIsfahanIran
  3. 3.Department of Basic SciencesBirjand University of TechnologyBirjandIran
  4. 4.Department of PhysicsVali-e-Asr University of RafsanjanRafsanjanIran

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