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Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys

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Abstract

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew–Burke–Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

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Authors and Affiliations

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

    Bourahla Asma, Fadila Belkharroubi, Ameri Ibrahim, Ameri Mohammed & Walid Belkilali

  2. Genius Physics Department, Faculty of Physics, University of Sciences and Technology USTO-MB, 31000, Oran, Algeria

    Fadila Belkharroubi

  3. Laboratoire de Physique Computationnelle Des Matériaux (LPCM), Université Djillali Liabés de Sidi Bel-Abbés, 22000, Sidi Bel-Abbés, Algeria

    Blaha Lamia

  4. Laboratoire de Physique Des Matériaux Et Fluides (LPMF), Université Des Sciences Et de La Technologie D’Oran, USTO, Oran, Algeria

    Saliha Azzi

  5. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia

    Y. Al-Douri

  6. Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349, Besiktas, Istanbul, Turkey

    Y. Al-Douri

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

    Y. Al-Douri

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  1. Bourahla Asma
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Asma, B., Belkharroubi, F., Ibrahim, A. et al. Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys. emergent mater. 4, 1769–1783 (2021). https://doi.org/10.1007/s42247-021-00257-8

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