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Investigating the Magnetic, Mechanical, Electronic, Optical, and Anisotropic Properties of ZrCoFeX (X = Si, Ge) Quaternary Heusler Alloys via First Principles

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Abstract

A density functional theory-based calculation of the magnetic structure, mechanical stability, electronic, and optical properties of quaternary Heusler alloys (QHAs) such as ZrCoFeX (X = Si, Ge) has been conducted. The most stable structure has been found among the various crystal arrangements of the alloys. Half-metallic ferromagnetism was obtained for both alloys where ZrCoFeGe has an indirect bandgap with 1.08 eV, and ZrCoFeSi has a direct bandgap with 1.36 eV. Calculated elastic constants and associated elastic parameters indicate both mechanical stability and ductility for ZrCoFeGe and ZrCoFeSi QHAs. The investigated alloys show high elasticity anisotropy. Optical properties such as absorption, reflectance, and conductivity have also been examined. ZrCoFeGe and ZrCoFeGe alloys indicate effective absorbing characteristics in the ultraviolet region and with high refractive indices. Both ZrCoFeGe and ZrCoFeSi QHAs have magnetic moments of around 1 μB which is promising for future spintronic applications.

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Funding

The authors (T. Ghellab, Z. Charifi, and H. Baaziz) received financial support from the general directorate for scientific research and technological development during the realization of this work.

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    H. Baaziz, T. Ghellab & Z. Charifi

  2. Laboratory of Physics and Chemistry of Materials, University of M’sila, M’sila, Algeria

    H. Baaziz, T. Ghellab & Z. Charifi

  3. Department of Physics, Ankara Hacı Bayram Veli University, 06900, Ankara, Turkey

    E. Güler & M. Güler

  4. Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey

    Ş. Uğur & G. Uğur

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  1. H. Baaziz
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  2. T. Ghellab
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  3. E. Güler
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  4. Z. Charifi
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  5. Ş. Uğur
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Correspondence to H. Baaziz.

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Baaziz, H., Ghellab, T., Güler, E. et al. Investigating the Magnetic, Mechanical, Electronic, Optical, and Anisotropic Properties of ZrCoFeX (X = Si, Ge) Quaternary Heusler Alloys via First Principles. J Supercond Nov Magn 35, 1173–1182 (2022). https://doi.org/10.1007/s10948-022-06155-2

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  • DOI: https://doi.org/10.1007/s10948-022-06155-2

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