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Structural, Elastic, Electronic, and Magnetic Properties of the Full-Heusler Compounds Ti2NiX (X= Al, Ga, and In)

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Abstract

We present a quantum-mechanical first-principle calculation of the structural, elastic, electronic, and magnetic properties of the full-Heusler compounds Ti2NiX (X= Al, Ga, and In). The calculation uses the full-potential linearized augmented plane waves plus local orbital method to describe Ti2-based Heusler alloys. The results show that these compounds exhibit half metallic characteristics over a wide range of mesh parameters and obey the Slater–Pauling rule, which states that the total magnetic moment per unit cell M t = Z t− 18 for half-Heusler compounds XYZ and M t = Z t− 24 for full-Heusler X 2 YZ compounds. For these new alloys Ti2NiX (X= Al, Ga, and In), we initially considered the two possible L21 structures AlCu2Mn and CuHg2Ti. However, two subsequent structural studies showed that only the CuHg2Ti-like structure is half metallic. Over a wide range of mesh parameters, the calculations give a total magnetic moment of 3.00 μ B. These results suggest that Ti2NiX (X= Al, Ga, and In) are promising materials for spintronic applications.

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Authors and Affiliations

  1. Laboratory of Physico-chemical Studies, University of Saida, Saida, Algeria

    Abdelkader Boudali, Mostefa Zemouli, Fatiha Saadaoui & Mohamed Driss Khodja

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  1. Abdelkader Boudali
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  2. Mostefa Zemouli
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  3. Fatiha Saadaoui
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  4. Mohamed Driss Khodja
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Correspondence to Abdelkader Boudali.

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Boudali, A., Zemouli, M., Saadaoui, F. et al. Structural, Elastic, Electronic, and Magnetic Properties of the Full-Heusler Compounds Ti2NiX (X= Al, Ga, and In). J Supercond Nov Magn 30, 15–23 (2017). https://doi.org/10.1007/s10948-016-3707-8

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  • DOI: https://doi.org/10.1007/s10948-016-3707-8

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