期刊
REVISTA MEXICANA DE FISICA
卷 66, 期 5, 页码 604-609出版社
SOC MEXICANA FISICA
DOI: 10.31349/RevMexFis.66.604
关键词
DFT; TB-mBJ; electronic structures; half-metallic ferromagnetic
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 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 mu B. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.
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