Abstract

Recent experimental results have depicted a strong modification of the magnetic map when oxygen is added to Fe/Cr multilayers. Within ab initio DFT + U code we show that the Fe/O/Cr/Fe(001) semi-infinite system is unstable whereas oxygen tends to move on top of the Fe atomic layer. Focuss is therefore made on the O/Fe/Cr/Fe(001) semi-infinite slab which displays an interlayer exchange coupling different from the classical case when O is absent. The effect of the oxygen adsorbed layer is to alter strongly the local density of states on the Fe atoms: this can explain the modification of the interlayer exchange coupling. Both DFT-only and DFT + U approaches are investigated in order to point out the major effect of U on the magnetic polarization.

Graphical abstract

中文翻译：

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揭示氧气对Fe / Cr多层磁性图的影响

摘要

最近的实验结果表明，当将氧气添加到Fe / Cr多层膜中时，磁图的强烈变化。在从头开始的DFT + U代码中，我们表明Fe / O / Cr / Fe（001）半无限系统是不稳定的，而氧倾向于在Fe原子层的顶部移动。因此，重点放在O / Fe / Cr / Fe（001）半无限平板上，该平板显示出与不存在O时的经典情况不同的层间交换耦合。氧吸附层的作用是强烈改变铁原子上的局部态密度：这可以解释层间交换耦合的改变。研究了仅DFT方法和DFT + U方法，以指出U对磁极化的主要影响。

图形概要