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 properties and/or stability; among these, Fe with V or Cu shown promise. We thus compare such alloys some more detail using first-principles electronic-structure calculations: The magnetocrystalline (MCA) energies ordered Fe16–nVnN2 Fe16–nCunN2 (n=1, 2), as well co-substituted alloy Fe14VCuN2, are obtained within plane-wave density-functional theory (DFT) code Quantum ESPRESSO.