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        Theoretical Investigations of Electronic Structures, Magnetic Properties and Half-metallicity in Heusler Alloys Zr2VZ (Z = Al, Ga, In)

        Y. C. Gao,X. T. Wang,H. Rozale,J. W. Lu 한국물리학회 2015 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.67 No.5

        The electronic structures, magnetic properties and half-metallicity of Zr2VZ (Z = Al, Ga, In) bulk materials were investigated through first-principles calculations. Band structure calculations showed that Zr2VZ (Z = Al, Ga, In) alloys with an AlCu2Mn-type structure were conventional ferrimagnents. However, Zr2VZ (Z = Al, Ga, In) alloys with a CuHg2Ti-type structure were predicted to be half-metallic ferrimagnets that were quite robust against hydrostatic strain and tetragonal deformation. The total magnetic moment of the Zr2VZ (Z = Al, Ga, In) alloys with a CuHg2Ti-type structure was 2 μB per formula unit and followed the conventional Slater-Pauling rule: Mt = 18 − Zt. (Mt is the total magnetic moment per unit cell and Zt is the valence concentration) Furthermore, the origin of the band gap in the Zr2VZ (Z = Al, Ga, In) alloys was also well studied. All of these results indicate that these alloys, when they are successfully prepared, are good candidates for practical applications in spintronics.

      • KCI등재

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

        L. Zhang,X.T. Wang,H. Rozale,Y.C. Gao,L.Y. Wang,X.B. Chen 한국물리학회 2015 Current Applied Physics Vol.15 No.10

        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 = Zt18. (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 halfmetallic materials.

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