Resumen

BERBER, M. et al. Spinelectronic investigation of the quaternary vanadium fluoride Rb₂NaVF₆: Ab-initio method. Rev. mex. fis. [online]. 2020, vol.66, n.5, pp.604-609.  Epub 31-Ene-2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.66.604.

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 exchangecorrelation 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 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.

Palabras llave : DFT; TB-mBJ; electronic structures; half-metallic ferromagnetic.

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