Magnetic coupling of 4d transition metal monolayers with bcc-Fe as a substrate

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Abstract
We make a systematic study of 4d transition metal monolayers epitaxially grown on bcc-Fe(001). For this purpose we consider the slabs X/2Fe/X and X/5Fe/X (X = Mo, Tc, Ru, Rh and Pd) within a mean-field Hubbard model. To parametrize the surfaces we add extra orbitals outside the slab to allow for electron spillover. This calculation gives a different polarization for each of the five d orbitals of the transition metals. We find that Mo and Tc couple antiferromagnetically to Fe while Ru, Rh and Pd couple ferromagnetically. Ru presents a more critical behaviour than any other 4d transition metal. The results obtained can be explained through an analysis of bulk paramagnetic d-band centres.