具有高垂直異相性的磁性材料展現了下一代高密度非揮發記憶體和高熱穩
定性磁紀錄的巨大潛力。實驗證實Ta/FeCoB/MgO/FeCoB/Ta 磁穿隧接
面呈現出高磁晶異相能(MAE)。高磁晶異相性FeCoB/MgO、FeCo/MgO
、Fe/MgO 和Co/MgO 多層的原因已被廣泛的調查。考慮軌道自旋交
互作用力的二階微擾用於各顆原子磁晶異相能的研究。也以態密度分
析,判定Fe/MgO 介面對磁晶異相能的影響。本研究目地在於藉由考
慮軌道自旋交互作用力的一階、二階微擾,調查每顆原子對磁晶異
相能的貢獻。在此微擾的架構下,磁晶異相能可被拆解為原子、軌
道、k 點和能量解析的貢獻。我們實施第一原理密度泛函計算,以調查
Fex/MgO、Cox/MgO、(FeCo)x/MgO 和(CoFe)x/MgO 多層的磁晶異相
能。磁晶異相能的分析是基於微擾理論和佛斯理論(force theorem)。藉由
原子、軌道和能量解析的磁晶異相能貢獻,我們顯示Fex/MgO 磁晶異
相能受到MgO 基板影響的效應。。於Fe/MgO 介面鐵原子的磁晶異相能
增強效應歸因於此軌道躍遷
Magnetic materials with large perpendicular magnetic anisotropy demon-
strate high potential for next-generation high-density non-volatile memories
and magnetic recording with high thermal stability. Experiments con firmed
that Ta/FeCoB/MgO/FeCoB/Ta perpendicular magnetic tunnel junctions
exhibit they have high magnetocrystalline anisotropy energy (MAE). The
origin of the high MAEs of FeCoB/MgO, FeCo/MgO, Fe/MgO and Co/MgO
multilayers has been widely investigated. The second-order perturbation of
spin-orbit interaction was used to study MAE in each atomic site. The
density of states was also analyzed to determine the e ffect of the Fe/MgO
interface on MAE. This study aims to investigate the MAE contributions
in each atom by using the fi rst- and second-order perturbations of the spin-
orbit interaction. In the framework of these perturbations, MAE can be de-
composed into atomic-, orbital-, k-, and energy-resolved MAE contributions.
We performed first-principles density functional calculations to investigate
the MAEs of the Fex/MgO, Cox/MgO, (FeCo)x/MgO, and (CoFe)x/MgO
multilayers. Analysis of the MAE is based on perturbation theory and
force theorem. By using the atomic-, orbital-, and energy-resolved MAE
contributions, we demonstrate the e ffect of the MgO substrate on MAE in
the Fex/MgO multilayer. The enhancement of MAEs in the interfacial Fe
atoms of the Fex/MgO multilayer is attributed to the e ffect of the transi-
tion
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