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.
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Meza-Aguilar, S., Demangeat, C. Unraveling the effect of oxygen on the magnetic map of Fe/Cr multilayers. Eur. Phys. J. B 93, 107 (2020). https://doi.org/10.1140/epjb/e2020-10043-4
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DOI: https://doi.org/10.1140/epjb/e2020-10043-4