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First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds

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Abstract

The structural, elastic, and electronic properties of rare earth intermetallic R2Ni2Pb (where R = Ho, Lu, and Sm) compounds were investigated with the density functional theory (DFT) calculations. The calculations are performed using the full potential-linearized augmented plane wave (FP-LAPW) method within the framework of local density approximation (LDA). The calculated values of the equilibrium lattice constants were in agreement with the available experimental values. The elastic constants (C i j ) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributions of the compounds were calculated to understand the nature of the bonding in the material. The calculated results are in accordance with the available data in the literature.

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Acknowledgments

The authors (Khenata and Bin-Omran) extend their sincere appreciations to the Deanship of Scientific Research at the King Saud University for its funding of this Prolific Research Group (PRG-1437-39).

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Authors and Affiliations

  1. Laboratoire d’Étude des Matériaux and Instrumentations Optiques, Département Matériaux and Développement Durable, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel Abbès, 22000, Sidi Bel Abbès, Algeria

    Y. Benkaddour, A. Yakoubi, H. Khachai & K. D. Verma

  2. Laboratoire Matériaux de l’Ecole Nationale Polytechnique d’Oran, 31000, Algiers, Algeria

    A. Abdelaoui

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

    Y. Al-Douri

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

    Y. Al-Douri

  5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. Bin Omran

  6. Department of Physics, Kurseong College, Darjeeling, 734013, India

    A. Shankar

  7. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  8. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia

    C. H. Voon & Deo Prakash

  9. School of Computer Science and Engineering, Faculty of Engineering, SMVD University, Kakryal, Katra, J&K, 182320, India

    K. D. Verma

  10. Material Science Research Laboratory, Department of Physics, S. V. College, Aligarh, U.P., 202001, India

    K. D. Verma

Authors
  1. Y. Benkaddour
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  2. A. Abdelaoui
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  3. A. Yakoubi
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  4. H. Khachai
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  5. Y. Al-Douri
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  6. S. Bin Omran
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  7. A. Shankar
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  8. R. Khenata
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  9. C. H. Voon
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  10. Deo Prakash
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  11. K. D. Verma
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Correspondence to Y. Al-Douri.

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Benkaddour, Y., Abdelaoui, A., Yakoubi, A. et al. First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds. J Supercond Nov Magn 31, 395–403 (2018). https://doi.org/10.1007/s10948-017-4234-y

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  • DOI: https://doi.org/10.1007/s10948-017-4234-y

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