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

M. Berber, N. Bouzouira, H. Abid, A. Boudali, H. Moujri

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.


Keywords


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

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

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