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Theoretical investigations of electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2VZ (Z = Al, Ga, In)

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Abstract

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: M t = 18 - Z t . (M t is the total magnetic moment per unit cell and Z t 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.

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Authors and Affiliations

  1. Department of Physics, College of Science, North China University of Science and Technology, Tangshan, 063009, China

    Y. C. Gao

  2. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China

    X. T. Wang

  3. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000, Sidi-Bel-Abbès, Algeria

    H. Rozale

  4. Qinggong College, North China University of Science and Technology, Tangshan, 063009, China

    J. W. Lu

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  1. Y. C. Gao
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  2. X. T. Wang
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  3. H. Rozale
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  4. J. W. Lu
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Correspondence to X. T. Wang.

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Gao, Y.C., Wang, X.T., Rozale, H. et al. Theoretical investigations of electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2VZ (Z = Al, Ga, In). Journal of the Korean Physical Society 67, 881–888 (2015). https://doi.org/10.3938/jkps.67.881

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  • DOI: https://doi.org/10.3938/jkps.67.881

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