Half-metallic ferromagnetism study of quaternary fluoro-elpasolite Rb2NaCrF6

In this work, we have predicted the structural, electronic, and magnetic properties of the quaternary fluoro-elpasolite Rb2NaCrF6 alloy. We have performed our calculations by the use of first-principle methods developed on spin-polarized density functional theory, where the electronic exchange–correlation potential is evaluated by the generalized gradient approximation GGA-PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaCrF6 are in good agreement with the available experimental data. Rb2NaCrF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100% at the Fermi level and a direct large half-metallic gap of 2.04 eV. The total magnetic moments are 3μB. This compound is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.