arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2001.05150cond-mat.mtrl-sci
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无序MgAl2O4磁性隧道结隧道磁阻的机器学习分析

Machine learning analysis of tunnel magnetoresistance of magnetic tunnel junctions with disordered MgAl2O4

Shenghong Ju, Yoshio Miura, Kaoru Yamamoto, Keisuke Masuda, Ken-ichi Uchida, Junichiro Shiomi

摘要:

通过贝叶斯优化和最小绝对收缩选择算子(LASSO)技术,结合第一性原理计算,研究了Fe/无序MgAl 2 O 4(MAO)/Fe(001)磁性隧道结(MTJ)的隧道磁电阻(TMR)效应,确定了具有大TMR比的无序MAO结构.通过贝叶斯优化得到具有最大TMR比的最优结构,具有1728个结构候选者,其中在300个结构计算内达到收敛。所获得的结构的表征表明,两个Al原子之间的面内距离起着重要的作用,在确定TMR比。由于无序微弧氧化膜的Al-Al间距显著影响复合能带结构的虚部,Fe/无序微弧氧化膜/Fe MTJ中Δ1态的多数自旋电导随着面内Al-Al间距的增加而增加,导致较大的TMR比。此外,我们发现,当[001]面中Al、Mg和空位的数量比为2:1:1时,TMR比趋于大,这表明Al原子位置的控制对于提高具有无序微弧氧化的MTJ中的TMR比是至关重要的。本工作揭示了材料信息学结合第一性原理输运计算在设计基于MTJ的高性能自旋电子器件中的有效性和优势。

英文摘要:

Through Bayesian optimization and the least absolute shrinkage and selection operator (LASSO) technique combined with first-principles calculations, we investigated the tunnel magnetoresistance (TMR) effect of Fe/disordered-MgAl2O4(MAO)/Fe(001) magnetic tunnel junctions (MTJs) to determine structures of disordered-MAO that give large TMR ratios. The optimal structure with the largest TMR ratio was obtained by Bayesian optimization with 1728 structural candidates, where the convergence was reached within 300 structure calculations. Characterization of the obtained structures suggested that the in-plane distance between two Al atoms plays an important role in determining the TMR ratio. Since the Al-Al distance of disordered MAO significantly affects the imaginary part of complex band structures, the majority-spin conductance of the Δ1 state in Fe/disordered-MAO/Fe MTJs increases with increasing in-plane Al-Al distance, leading to larger TMR ratios. Furthermore, we found that the TMR ratio tended to be large when the ratio of the number of Al, Mg, and vacancies in the [001] plane was 2:1:1, indicating that the control of Al atomic positions is essential to enhancing the TMR ratio in MTJs with disordered MAO. The present work reveals the effectiveness and advantage of material informatics combined with first-principles transport calculations in designing high-performance spintronic devices based on MTJs.

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