Electronic structure calculations of magnetic properties for Mn-based alloys are performed. The full-potential linear augmented-Slater-type-orbital implementation of the local-density approximation is employed. Theoretical predictions for magnetic moments of ${\mathrm{Mn}}_x{\mathrm{Fe}}_{4-x}Y$ $(Y=\mathrm{N}/\mathrm{C}/\mathrm{B}/\mathrm{B}\mathrm{e})$ are in good agreement with the reported experiments. Using the energy minimum criterion, the magnetic ordering of a particular phase has been determined. Simulations suggest that lattice expansions enhance magnetic moments of Mn atoms both in face-centered-cubic and body-centered-cubic crystal lattice structures with maximum magnetization $M_s$ found to be 25 and 28 KG corresponding to a 15% and 12% increase in the lattice constant, respectively. Simulations predict that an approximately 12% increase in the magnetization $M_s$ can be achieved with ${\mathrm{Mn}}_3\mathrm{FeN}$ compared to that with ${\mathrm{Fe}}_4\mathrm{N}.$

• Received 5 March 2001

DOI:https://doi.org/10.1103/PhysRevB.64.214417