In-plane/out-of-plane disorder influence on the magnetic anisotropy of Fe1-yMnyPt-L10 bulk alloy

The random substitution of a non-magnetic species instead of Fe atoms in FePt-L1(0) bulk alloy will permit to tune the magnetic anisotropy energy of this material. We have performed by means of first principles calculations a study of Fe1-yMnyPt-L1(0) (y = 0.0, 0.08, 0.12, 0.17, 0.22, and 0.25) bulk alloy for a fixed Pt concentration when the Mn species have ferro-/antiferromagnetic (FM, AFM) alignment at the same(different) atomic plane(s). This substitution will promote several in-plane lattice values for a fixed amount of Mn. Charge hybridization will change compared to the FePt-L1(0) bulk due to this lattice variation leading to a site resolved magnetic moment modification. We demonstrate that this translates into a total magnetic anisotropy reduction for the AFM phase and an enhancement for the FM alignment. Several geometric configurations were taken into account for a fixed Mn concentration because of different possible Mn positions in the simulation cell. (C) 2016 AIP Publishing LLC.