Date of this Version
Published in Journal of Magnetism and Magnetic Materials 365 (2014), pp. 88–92; doi: 10.1016/j.jmmm.2014.04.007
Electronic and magnetic properties of L10-ordered FexMn1−xAl alloys (x = 0, 0.0625, 0.125, 0.1875, 0.5) are investigated by first-principle supercell calculations. Pristine MnAl exhibits robust ferromagnetism involving the dense-packed Mn atoms in (001) planes of the tetragonal structure. Iron substitution for Mn significantly deteriorates the magnetization of the alloy. The reduction is a dilution effect, caused by the relatively small Fe moment of about 1.9 μB per atom, as compared to the Mn moment, which exceeds 2.4 μB. By contrast, 50% Fe substituted for Mn (x = 0.5) yields a magnetocrystalline anisotropy enhancement of about 40%. Both the magnetization reduction and the anisotropy enhancement mainly arise due to the change in dxy and dzx minority density of states (DOS) at the Fermi level.