Date of this Version
REPM'12 - Proceedings of the 22nd International Workshop on Rare-Earth Permanent M O2-1530 agnets and their Applications
Density functional theory is used to investigate how atomic substitutions modify the magnetization and anisotropy of L10-ordered ferromagnets. Our VASP supercell calculations focus on two classes of materials: Mn-Al-(Fe) and Fe-Co-Pt. We find that the Mn and Al moments in pure MnAl are 2.420 μB and -0.61 μB per atom, respectively. The calculated zero temperature anisotropy is 1.77 MJ/m3. Replacing 50% of Mn by Fe enhances the anisotropy from 1.77 MJ/m3 to 2.50 MJ/m3 but reduces the magnetization. We have also calculated the magnetic moments of L10-ordered Fe1-xCoxPt with various degrees of Fe-Co disorder. Configurational supercell averaging shows that the net moment decreases systematically with Co concentration, but the individual Fe and Co moments depend on the number of Fe-Co bonds.