Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 25, Issue 10, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/25/10/106005
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Funding
- Collaborative Research based on Industrial Demand 'High Performance Magnets: Towards Innovative Development of Next Generation Magnets' from JST
- JSPS/MEXT [22246087, 22360014, 22760003]
- FIRST program from JSPS/CSTP
- Mayekawa Houonkai Foundation
- Grants-in-Aid for Scientific Research [22760003, 22360014, 22246087] Funding Source: KAKEN
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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(xy) - and (x(2) - y(2)) orbital components around the Fermi level under compressive in-plane distortion.
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