Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method

Authors

  • M. Berber Laboratoire d’Instrumentation et Matériaux Avancés, Centre Universitaire Nour Bachir El-Bayadh, BP 900 route Aflou, 32000, Algérie http://orcid.org/0000-0003-1285-3070
  • N. Bouzouira Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria.
  • H. Abid Applied Materials Laboratory, Research Center, Sidi Bel Abbès Djillali Liabes University, 22000, Algeria
  • A. Boudali Laboratory of Physico-Chemical Studies, University of Saida, 20000 Saida, Algeria
  • H. Moujri Renewable Energy Laboratory and dynamic systems, Faculté des Sciences Ain-Chock, Université Hassan II de Casablanca, Morocco

DOI:

https://doi.org/10.31349/RevMexFis.66.604

Keywords:

DFT, TB-mBJ, Electronic structures, Half-metallic ferromagnetic

Abstract

In this study, we have investigated the structural, electronic, and magnetic properties of the Rb2NaVF6 compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange-correlation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaVF6 are in good agreement with the available experimental data. Rb2NaVF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100 % at the Fermi level and a direct large half-metallic gap of 3.582 eV. The total magnetic moments are 2 μB. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.

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Published

2020-09-01

How to Cite

[1]
M. Berber, N. Bouzouira, H. Abid, A. Boudali, and H. Moujri, “Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method”, Rev. Mex. Fís., vol. 66, no. 5 Sept-Oct, pp. 604–609, Sep. 2020.