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Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method

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Abstract

The structural, elastic, electronic, magnetic, thermoelectric, and dynamic properties of the \(CoCrSe\) half-Heusler compound were examined using the WIEN2k code. Calculations were carried out in this work using the full-potential linearized augmented plane-wave (FP-LAPW) approach and density functional theory (DFT). We used modified Becke–Johnson (mBJ) exchange–correlation functional to improve the electronic energy bandgap. We studied different electronic properties of the \(CoCrSe\) compound, including density of states (DOS) and band structure plots. We also investigated the magnetic characteristics by computing magnetic moments and examining the behavior of spin-polarized electronic states. In addition, the elastic characteristics of the \(CoCrSe\) compound were determined. These properties, such as stiffness, resilience, and general stability, provide vital insights into the material’s response to mechanical deformation. The calculated elastic constants indicate that \(CoCrSe\) it is mechanically stable, brittle, and anisotropic. On the other hand, the compound is dynamically stable. Finally, we also check the thermoelectric properties.

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The crystal structure of the compound \(CoCrSe\)

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All data generated during this study are available upon reasonable request.]

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Authors and Affiliations

  1. Department of Physics, An-Najah National University, Nablus, Palestine

    Noorhan F. AlShaikh Mohammad & Mohammed S. Abu-Jafar

  2. Department of Physics, Faculty of Applied Sciences, Palestine Technical University, Tulkarm, Palestine

    Noorhan F. AlShaikh Mohammad & Jihad H. Asad

  3. Laboratory for Developing New Materials and their Characterizations, Department of Physics, Faculty of Science, Ferhat Abbas University - Setif 1, 19000, Setif, Algeria

    A. Bouhemadou

  4. Middle East University, Amman, 11831, Jordan

    Ahmad A. Mousa

  5. Applied Science Research Center, Applied Science Private University, Amman, Jordan

    Ahmad A. Mousa

  6. Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  7. Faculty of Chemical Engineering and Technology, Universiti Malaysia Perlis (UniMAP), Taman Muhibbah, Jejawi, 02600, Arau, Perlis, Malaysia

    Abdullah Chik

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Contributions

Noorhan F. AlShaikh Mohammad: data curation, methodology, software, validation, writing—original draft preparation. Mohammed S. Abu-Jafar: conceptualization, investigation, methodology, project administration, supervision, validation, visualization, writing—reviewing and editing. Jihad H. Asad: data curation, methodology, validation, writing—reviewing and editing. Bouhemadou: data curation, investigation, software, validation. Ahmad A. Mousa: data curation, methodology, software, validation. R. Khenata: data curation, methodology, validation. Abdullah Chik: data curation (supporting); software (supporting).

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Correspondence to Mohammed S. Abu-Jafar.

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10051_2024_700_MOESM1_ESM.docx

See the supplementary material for additional figures. The band structure for Types 1, 2, 3, 4 & 6 and the phonon dispersion relation for Types 2, 3, 4 & 6 have been plotted. (DOCX 2727 KB)

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AlShaikh Mohammad, N.F., Abu-Jafar, M.S., Asad, J.H. et al. Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method. Eur. Phys. J. B 97, 56 (2024). https://doi.org/10.1140/epjb/s10051-024-00700-9

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