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First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

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Abstract

Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the Ti2ZAl (Z = Co, Fe, Mn) alloys with the CuHg2Ti-type structure. The optimized equilibrium lattice constants were found to be 6.08 Å for Ti2CoAl, 6.07 Å for Ti2FeAl and 6.16 Å for Ti2MnAl. The Ti2ZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of Ti2ZAl (Z = Co, Fe, Mn) is 2, 1 and 0 µ B, respectively, which is in agreement with the Slater–Pauling rule M tot=Z tot- 18. The Ti2ZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively.

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Authors and Affiliations

  1. Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    F. Dahmane, A. Tadjer & B. Doumi

  2. Département de SM, Institue des sciences et des technologies, Centre universitaire de Tissemsilt, 3800, Tissemsilt, Algeria

    F. Dahmane, S. Benalia & L. Djoudi

  3. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000, Algeria

    S. Benalia & L. Djoudi

  4. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  5. Laboratoire Étude et Prédiction de Matériaux, URMER, Département de Physique, Faculté des Sciences, Université A. Belkaid, Tlemcen, 13000, Tlemcen, Algeria

    H. Aourag

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  1. F. Dahmane
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  2. S. Benalia
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  3. L. Djoudi
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  4. A. Tadjer
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Correspondence to F. Dahmane.

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Dahmane, F., Benalia, S., Djoudi, L. et al. First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn). J Supercond Nov Magn 28, 3099–3104 (2015). https://doi.org/10.1007/s10948-015-3109-3

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  • DOI: https://doi.org/10.1007/s10948-015-3109-3

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