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 (formula presented) (formula presented) 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 (formula presented) 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 (formula presented) can be achieved with (formula presented) compared to that with (formula presented).
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 1 2001|