Magnetocrystalline anisotropy in V– and Cu–doped Fe16N2.

While giant saturation magnetization has been observed in α″–Fe₁₆N₂, its magnetic anisotropy and structural stability leave room for improvement. Several recent studies have investigated the effect of substitution to improve its magnetic properties and/or its stability; among these, substitution of Fe with V or Cu has shown promise. We thus compare the magnetic properties of such alloys in some more detail using first-principles electronic-structure calculations: The magnetocrystalline anisotropy (MCA) energies of ordered Fe_16–nV_nN₂ and Fe_16–nCu_nN₂ alloys (n=1, 2), as well as the co-substituted alloy Fe₁₄VCuN₂, are obtained within the plane-wave density-functional theory (DFT) code Quantum ESPRESSO. [ABSTRACT FROM AUTHOR]