https://doi.org/10.1140/epjp/s13360-022-03454-4
Regular Article
The structural, elastic, electromagnetic and optical response of quaternary Heusler CoFeTiZ (Z = Ge, Sb) alloys: a DFT study with mBJ and mBJ + SOC methods
1
Department of Physics, Riphah International University, Lahore, Pakistan
2
Department of Physics, University of Management and Technology, Lahore, Pakistan
3
Department of Physics, University of Education, Lahore, Pakistan
Received:
8
July
2022
Accepted:
2
November
2022
Published online:
15
November
2022
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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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
