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The structural, elastic, electromagnetic and optical response of quaternary Heusler CoFeTiZ (Z = Ge, Sb) alloys: a DFT study with mBJ and mBJ + SOC methods

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Abstract

The spin–orbit coupling effect and the modified Becke-Johnson potential have been employed to calculate the ground-state response of quaternary Heusler CoFeTiZ (Z = Ge, Sb) alloys. For this purpose, we use the full-potential linearized augmented plane wave method along with the spin-polarized calculations implemented in WIEN2k simulation code. The optimization curves and the negative formation energies of both alloys confirm their stable structures. The mechanical stability is achieved through the calculation of the elastic parameters. A metallic nature is observed in the spin-up states. The spin-dn states show a semiconductor behavior with energy gap values of 0.842 and 0.949 eV for CoFeTiGe and 0.772 and 0.809 eV for CoFeTiSb with mBJ and mBJ + SOC, respectively. The contribution of Co and Fe atoms is dominant to the overall magnetic behavior of alloys. The optical response is evaluated through several optical parameters. The maximum absorption is observed in the visible region for both alloys. The calculated properties reveal the potential of studied alloys for spintronic and optoelectronic applications.

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Data Availability Statement

All data generated or analyzed during this study are included in this published article.

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Authors and Affiliations

  1. Department of Physics, Riphah International University, Lahore, Pakistan

    Muhammad Jamil, Moeen Ud Din & Junaid Munir

  2. Department of Physics, University of Management and Technology, Lahore, Pakistan

    Quratul Ain

  3. Department of Physics, University of Education, Lahore, Pakistan

    Masood Yousaf

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  1. Muhammad Jamil
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  2. Quratul Ain
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Correspondence to Junaid Munir.

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Jamil, M., Ain, Q., Din, M.U. et al. The structural, elastic, electromagnetic and optical response of quaternary Heusler CoFeTiZ (Z = Ge, Sb) alloys: a DFT study with mBJ and mBJ + SOC methods. Eur. Phys. J. Plus 137, 1243 (2022). https://doi.org/10.1140/epjp/s13360-022-03454-4

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