Abstract
In this work, we have studied the structural, elastic, and electronic properties of Zn 1/2Ni 1/2O alloy, using the full-potential linearized augmented plane-wave (FP-LAPW) approach within the first-principles calculations of density functional theory. The results of structural and anisotropic parameters revealed that Zn 1/2Ni 1/2O is anisotropic and it is mechanically stable in the tetragonal structure at the equilibrium lattice constant. The electronic structure of Zn 1/2Ni 1/2O exhibits a half-metallic ferromagnetic (HMF) character with an HMF gap of 2.5 eV. The magnetic moment of the alloy is 2 μB, which means that Zn 1/2Ni 1/2O is a right half-metallic ferromagnet.
Published Version
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