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-S later-type-orbital implementation of the local-density approximation is employed. Theoretical predictions for magnetic moments of MnxFe4-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 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 Mn3FeN compared to that with Fe4N.