Abstract
We demonstrate, with the help of first-principle calculations, that the Fe-monolayer on the fcc(001) surface of iridium has a strong tendency to order antiferromagnetically in the relaxed case. On the contrary, unrelaxed Fe/Ir(001) sample has the ground state ferromagnetic. The antiferromagnetism is thus stabilized by layer-relaxations in contrast to a recently experimentally observed antiferromagnetism of Fe/W(001) system which exists also for unrelaxed geometry. The relevant part of the present study is the evaluation of pair exchange interactions between Fe-atoms in the Fe-overlayer as a function of increasing model relaxation of first interlayer distance which allows a detailed understanding of the antiferromagnetism of Fe/Ir(001) overlayer. We compare the exchange interactions in the overlayer with interactions in one Fe-monolayer embedded in the Ir crystal where the substrate influence is stronger. Our calculations indicate that in the overlayer as well as in the embedded monolayer more complex, spiral-like state can be stabilized rather than a simple c(2×2)-antiferromagnetic order. [DOI: 10.1380/ejssnt.2010.152]
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