Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al, Ga, In)

• Published in: Current applied physics 2015, 15(10), , pp.1117-1123
• Main Authors: Zhang, L., Wang, X.T., Rozale, H., Gao, Y.C., Wang, L.Y., Chen, X.B.
• Format: Article
• Language: English
• Subjects: Electronic structure; Half-metallicity; Heusler alloy; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2015.06.016

The electronic structures, magnetic properties and half-metallicity in Zr2IrZ (Z = Al, Ga, In) alloys with the Hg2CuTi-type structure were systematically investigated by using the first-principle calculations. Zr2IrZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets which are quite robust against hydrostatic strain and tetragonal deformation. The total magnetic moment of Zr2IrZ (Z = Al, Ga, In) alloys mainly originates from the 4d electrons of Zr atoms and follows the conventional Slater-Pauling rule: Mt = Zt−18. (Mt is the total magnetic moment per unit cell and Zt is the valence concentration). The origin of the band gap for Zr2IrZ (Z = Al, Ga, In) alloys is also well studied. Unconventionally, Zr2Ir-based alloys contain element with 5d valence electrons, which implies a wider field to search for new half-metallic materials. •We studied the electronic structures and magnetism of the Zr2IrZ alloys.•Zr2IrZ alloys are HM ferrimagnets at their equilibrium lattice constants.•Zr2IrZ retains a high spin polarization in a wide range of lattice distortions.•Zr2IrZ with the Hg2CuTi-type structure follows the SP rule Mt = Zt−18.•A t1u–t2g band gap forms in the spin-down channel for Zr2IrZ alloys.