Intrinsic Properties of Fe-Substituted $L1_{0}$ Magnets

First-principle supercell calculations are used to determine how 3d elemental additions, especially Fe additions, modify the magnetization, exchange and anisotropy of L1₀-ordered ferromagnets. Calculations are performed using the VASP code and partially involve configurational averaging over site disorder. Three isostructural systems are investigated: Fe-Co-Pt, Mn-Al-Fe, and transition metal-doped Fe-Ni. In all three systems the iron strongly influences the magnetic properties of these compounds, but the specific effect depends on the host. In CoPt(Fe) iron enhances the magnetization, with subtle changes in the magnetic moments that depend on the distribution of the Fe and Co atoms. The addition of Fe to MnAl is detrimental to the magnetization, because it creates antiferromagnetic exchange interactions, but it enhances the magnetic anisotropy. The replacement of 50% of Mn by Fe in MnFeAl₂ enhances the anisotropy from 1.77 to 2.5 MJ/m³. Further, the substitution of light 3d elements such as Ti, V, Cr into L1₀-ordered FeNi is shown to substantially reduce the magnetization.