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First-principles study of magnetic anisotropy in Y2Fe14B

The 12th Asia Pacific Physics Conference (APPC12)

2013年7月17日(水)
(2013.07.17 更新)

Z. Torbatian ( Tokyo Univ )
Y. Gohda ( Tokyo Univ )
S. Tsuneyuki ( Tokyo Univ )

Abstract

Since yttrium is a prototypical f0 element, Y2Fe14B is suitable to study the effects ofitinerant d electrons in permanent magnetic materials.
In contrast with localized f electrons, delectrons are expected to be sensitive to lattice strain due to their itinerant nature.
In thiswork, we have investigated the magnetic anisotropy energy (MAE) and the magnetic momentof Y2Fe14B on the basis of density functional theory by using localized pseudo atomicorbitals.
The calculated MAE (2.5 meV) of Y2Fe14B is within the same order withunderestimating experimental results; this underestimation is a systematic error consistentwith other first-principles works.
We have found the MAE is significantly enhanced uponcompression of the lattice.
The density of states (DOS) becomes broader with compressingthe lattice; the DOS around the Fermi energy becomes considerably larger compared with thecase with the equilibrium lattice constants for both majority and minority spins.
By analyzingthe origin of the MAE using the matrix elements in the second-order perturbation theory,couplings among occupied and unoccupied states of 3dx2-y2 and 3dxy components of Fe areidentified to have most significant contributions in enhancing the perpendicular anisotropyfound.


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