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Band Structure Simulations of the Structural, Electronic, Magnetic, and Half-Metallic Features of the Ti 2 CoAl1−x Sn x (x = 0, 0.25, 0.50, 0.75, 1) Heusler Alloys

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Abstract

First-principles density functional theory (DFT) calculations with the generalized gradient approximation (GGA) have been performed to investigate electronic band structures and magnetic and half-metallic characteristic of Ti2CoAl1−x Sn x (x = 0, 0.25, 0.50, 0.75, 1). The optimized equilibrium lattice constants were found to be equal to 6.08 and 6.37 Å for Ti2CoAl and Ti2CoSn, respectively. These ternary Heusler compounds are found to be a complete half-metal with a total magnetic moment of 2 and 3 μ B, respectively, which is in good compliance with the Slater–Pauling rule, Mtotal = Z total − 18. The spin-polarized band structures and density of states (DOS) of the Ti2CoAl1−x Sn x (0.25, 0.50, and 0.75) Heusler alloys confirm that they are half-metal due to the presence of the energy gap in the minority spin. Consequently, Ti2CoAl1−x Sn x (x = 0, 0.25, 0.50, 0.75, 1) alloys are predicted to be a promising candidate for the practical applications in spintronic devices.

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Acknowledgments

The authors Khenata and Bin Omran extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Prolific Research Group (PRG-1437-39).

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Authors and Affiliations

  1. Département de SM, Institue des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000, Tissemsilt, Algeria

    F. Dahmane

  2. Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    F. Dahmane & R. Khenata

  3. Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    B. Doumi

  4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. Bin Omran

  5. Faculty of the Electrical Engineering, Czestochowa University of Technology, Al. Armii Krajowej 17, 42-200, Czestochowa, Poland

    I. V. Kityk

  6. Condensed Matter Theory Research Group, Department of Physics, Mizoram University, Aizawl, 796004, India

    Sandeep

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

    A. Tadjer

  8. Semiconductor Electronics Department, National University “Lviv Polytechnic”, S. Bandera str. 12, Lviv, 79013, Ukraine

    S. V. Syrotyuk

  9. Department of Physics, Pachhunga University College, Aizawl, 796001, India

    D. P. Rai

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  1. F. Dahmane
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  2. R. Khenata
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  3. B. Doumi
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  4. S. Bin Omran
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  5. I. V. Kityk
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  6. Sandeep
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  7. A. Tadjer
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  8. S. V. Syrotyuk
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  9. D. P. Rai
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Correspondence to F. Dahmane.

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Dahmane, F., Khenata, R., Doumi, B. et al. Band Structure Simulations of the Structural, Electronic, Magnetic, and Half-Metallic Features of the Ti 2 CoAl1−x Sn x (x = 0, 0.25, 0.50, 0.75, 1) Heusler Alloys. J Supercond Nov Magn 29, 3193–3199 (2016). https://doi.org/10.1007/s10948-016-3711-z

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  • DOI: https://doi.org/10.1007/s10948-016-3711-z

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