Search for high magnetic moment recording head material: Manganese compounds

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 MnₓFe_4-xY (Y=N/C/B/Be) 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 Mₛ 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 Mₛ can be achieved with Mn₃FeN compared to that with Fe₄N.