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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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