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First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

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We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew–Burke–Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

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Authors and Affiliations

  1. Physics Department, Faculty of Sciences, University Hassiba Ben Bouali, 02000, Chlef, Algeria

    Ali Bentouaf

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

    Ali Bentouaf

  3. Faculté des Sciences (I), Laboratoire de Physique et d’Electronique (LPE), Université Libanaise, Elhadath, Beirut, Lebanon

    Fouad H. Hassan

  4. New Technologies Research Center, University of West Bohemia, Univerzitni 8, 306 14, Pilsen, Czech Republic

    Ali H. Reshak

  5. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia

    Ali H. Reshak

  6. Qatar Environment and Energy Research Institute (QEERI), Hamad Bin Khalifa University, Qatar-Foundation, P.O. Box 5825, Doha, Qatar

    Brahim Aïssa

  7. Centre Energie, Matériaux et Télécommunications, INRS, 1650, Boulevard Lionel-Boulet Varennes, QC, J3X 1S2, Canada

    Brahim Aïssa

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  1. Ali Bentouaf
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Correspondence to Ali Bentouaf.

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Bentouaf, A., Hassan, F.H., Reshak, A.H. et al. First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga). J. Electron. Mater. 46, 130–142 (2017). https://doi.org/10.1007/s11664-016-4859-9

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  • DOI: https://doi.org/10.1007/s11664-016-4859-9

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