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Structural, Elastic, Thermodynamic, Electronic, and Magnetic Investigations of Full-Heusler Compound Ag2CeAl: FP-LAPW Method

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Abstract

Structural, elastic, thermodynamic, electronic, and magnetic properties of the full-Heusler compound Ag2CeAl were determined using generalized gradient approximation with exchange-correlation functional GGA (PBEsol) with spin-orbit coupling (SOC) correction. The elastic modulus and their pressure dependence are calculated. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which the phononic effect is considered the effect of pressure P (0 to 50) and temperature T (0 to 1000) on the lattice constant, the elastic parameters, bulk modulus B, heat capacity and thermal expansion α, internal energy U, entropy S, Debye temperature 𝜃D, Helmholtz free energy A, and Gibbs free energy G are investigated. The thermodynamic properties show that the compound Ag2CeAl is a heavy fermion material. The density of state (DOS), magnetic momentum, and band structure are computed, to investigate the magnetic and metallic characteristics. The calculated polarization of the compound is 77.34%. The obtained results are the first predictions of the physical properties for the rare-earth-based (Ce) full-Heusler Ag2CeAl.

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Authors and Affiliations

  1. Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, 22000, Sidi Bel Abbès, Algeria

    Friha Khelfaoui, Mohammed Ameri & Djillali Bensaid

  2. Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    Friha Khelfaoui

  3. Physics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000, Sidi Bel Abbès, Algeria

    Mohammed Ameri, Ibrahim Ameri & Yarub Al-Douri

  4. Institute of Science and Technology, University BELHADJ Bouchaib, BP 284, 46000, Ain-Temouchent, Algeria

    Djillali Bensaid

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  1. Friha Khelfaoui
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  2. Mohammed Ameri
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  4. Ibrahim Ameri
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Correspondence to Mohammed Ameri.

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Khelfaoui, F., Ameri, M., Bensaid, D. et al. Structural, Elastic, Thermodynamic, Electronic, and Magnetic Investigations of Full-Heusler Compound Ag2CeAl: FP-LAPW Method. J Supercond Nov Magn 31, 3183–3192 (2018). https://doi.org/10.1007/s10948-017-4530-6

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  • DOI: https://doi.org/10.1007/s10948-017-4530-6

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