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We investigated the origin of perpendicular magneto-crystalline anisotropy(MCA) in L10 ordered FeNi alloy using first-principles density-functionalcalculations. We found that the perpendicular MCA of L10-FeNi arisespredominantly from the constituent Fe atoms, which is consistent with recentmeasurements of the anisotropy of the Fe orbital magnetic moment of L10-FeNi byx-ray magnetic circular dichroism. Analysis of the second-order perturbation ofthe spin-orbit interaction indicates that spin-flip excitations between theoccupied majority-spin and unoccupied minority-spin bands make a considerablecontribution to the perpendicular MCA as does the spin-conservation term in theminority-spin bands. Furthermore, the MCA energy increases as the in-planelattice parameter decreases (increasing the axial ratio c/a). The increase inthe MCA energy can be attributed to further enhancement of the spin-flip termdue to modulation of the Fe d(xy) and d(x2-y2) orbital components around theFermi level under the compressive in-plane distortion.

Origin of perpendicular magneto-crystalline anisotropy in L10-FeNi under tetragonal distortion