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J Phys Condens Matter. 2013 Mar 13;25(10):106005. doi: 10.1088/0953-8984/25/10/106005. Epub 2013 Feb 8.

The origin of perpendicular magneto-crystalline anisotropy in L1(0)-FeNi under tetragonal distortion.

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Research Institute of Electrical Communication (RIEC), Tohoku University, Katahira 2-1-1, Sendai 980-8577, Japan.


We investigated the origin of perpendicular magneto-crystalline anisotropy (MCA) in L1(0)-ordered FeNi alloy using first-principles density-functional calculations. We found that the perpendicular MCA of L1(0)-FeNi arises predominantly from the constituent Fe atoms, which is consistent with recent measurements of the anisotropy of the Fe orbital magnetic moment of L1(0)-FeNi by means of x-ray magnetic circular dichroism. Analysis of the second-order perturbation of the spin-orbit interaction indicates that spin-flip excitations between the occupied majority-spin and unoccupied minority-spin bands make a considerable contribution to the perpendicular MCA, as does the spin-conservation term for the minority-spin bands. Furthermore, the MCA energy increases as the in-plane lattice parameter decreases (increasing the axial ratio c/a). The increase in the MCA energy can be attributed to further enhancement of the spin-flip term due to modulation of the Fe d(xy) and d(x(2) - y(2)) orbital components around the Fermi level under compressive in-plane distortion.

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