Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite.

The structural, elastic, electronic and magnetic properties of the cubic PtONa 3 anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+ U , where U is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants (C i j) show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+ U and mBJ-GGA approaches. These results make PtONa 3 a promising candidate for spintronics applications. [ABSTRACT FROM AUTHOR]

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