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Ab Initio Prediction of Half-Metallic Ferrimagnetism in the MnTiZ (Z = S, Se, Te) Half-Heusler Compounds

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Abstract

The electronic structures, magnetic properties, and half-metallicity of the MnTiZ (Z = S, Se, Te) half-Heusler compounds have been investigated by the first-principles calculations based on the density functional theory. Based on the calculated results, the MnTiZ (Z = S, Se, Te) half-Heusler compounds are predicted to be half-metallic ferrimagnet with a spin magnetic moment of 1 μ B/f.u., consistent with the Slater–Pauling rule. The magnetic moments of Mn and Ti are antiparallel to each other, which indicates ferrimagnetism in the MnTiZ (Z = S, Se, Te) compounds. It is also found that the lattice distortion affects the half-metallic properties of the MnTiZ (Z = S, Se, Te) compounds. Spin polarization over 99 % can be retained in the range of 5.55−5.75 Å for MnTiS, 5.60–5.85 Å for MnTiSe, and 5.80−6.20 Å for MnTiTe, respectively.

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Authors and Affiliations

  1. Science Faculty, Physics Department, Ankara University, 06100, Beşevler, Ankara, Turkey

    Ahmet Kılıç

  2. Polatlı Science and Arts Faculty, Physics Department, Gazi University, 06900, Polatlı, Ankara, Turkey

    Nazmiye Kervan & Selçuk Kervan

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  1. Ahmet Kılıç
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  2. Nazmiye Kervan
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  3. Selçuk Kervan
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Correspondence to Selçuk Kervan.

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Kılıç, A., Kervan, N. & Kervan, S. Ab Initio Prediction of Half-Metallic Ferrimagnetism in the MnTiZ (Z = S, Se, Te) Half-Heusler Compounds. J Supercond Nov Magn 28, 1767–1772 (2015). https://doi.org/10.1007/s10948-014-2941-1

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