Spinelectronic investigation of the quaternary vanadium fluoride Rb_(2)NaVF_(6): Ab-initio method

M. Berber ^[3] ; B. Nour Bouzouira ^[3] ; H. Abid ^[4] ; A. Boudali ^[1] ; H. Moujri ^[2]
1. [1] Université de Saïda
  
  Université de Saïda
  
  Argelia
2. [2] Université Hassan II de Casablanca
  
  Université Hassan II de Casablanca
  
  Marruecos
3. [3] Centre Universitaire Nour Bachir El Bayadh, Algérie
4. [4] Sidi Bel Abbés Djillali Liabes University, Algérie
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Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 66, Nº. 5, 2020, págs. 604-609
Idioma: inglés
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Resumen
- In this study, we have investigated the structural, electronic, and magnetic properties of the Rb_(2)NaVF_(6) compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchangecorrelation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb_(2)NaVF_(6) are in good agreement with the available experimental data. Rb_(2)NaVF_(6) exhibits a halfmetallic 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.