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Theoretical Investigation of Structural, Electronic, Magnetic, and Mechanical Properties of Quaternary Heusler Alloys CoVTiX (X = As, Si)

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Abstract

The structural, electronic, magnetic, and mechanical properties of CoVTiAs and CoVTiSi quaternary Heusler alloys are studied using the full-potential linearized augmented plane-wave (FP-LAPW) method in the framework of the density functional theory (DFT). The generalized gradient approximation (GGA) is chosen for the exchange-correlation energy, whereas the modified Becke-Johnson (mBJ) formalism is applied for the electronic properties. Both CoVTiAs and CoVTiSi are stable in the type 2 (FM) structure. The mechanical properties of CoVTiX (X = As, Si) are predicted from the calculated elastic constants. Results identify that these compounds are mechanically stable. Our results with the mBJ approximation predict that CoVTiAs and CoVTiSi alloys are half-metallic ferromagnets with band gaps of 0.450 and 0.424 eV, respectively.

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Funding

This work is supported by the Algerian University research project (CNEPRU) under No. B00L02UN280120140051

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Authors and Affiliations

  1. Laboratory of Physics and Chemistry of Materials, University of M’Sila, M’Sila, Algeria

    Dj Mokhtari, H. Baaziz, Dj Guendouz & Z. Charifi

  2. Department of Physics, Faculty of Science, University of M’Sila, 28000, M’Sila, Algeria

    Dj Mokhtari, H. Baaziz, Dj Guendouz & Z. Charifi

  3. Physics Department, University of Arkansas, Fayetteville, AR, 72701, USA

    B. Hamad

  4. Physics Department, University of Jordan, Amman, 11942, Jordan

    B. Hamad

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  1. Dj Mokhtari
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  2. H. Baaziz
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  3. Dj Guendouz
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  4. Z. Charifi
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  5. B. Hamad
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Correspondence to H. Baaziz.

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Mokhtari, D., Baaziz, H., Guendouz, D. et al. Theoretical Investigation of Structural, Electronic, Magnetic, and Mechanical Properties of Quaternary Heusler Alloys CoVTiX (X = As, Si). J Supercond Nov Magn 31, 3625–3636 (2018). https://doi.org/10.1007/s10948-018-4614-y

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  • DOI: https://doi.org/10.1007/s10948-018-4614-y

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