Abstract
The structural, electronic, and magnetic properties of the Fe/Ru(0001) system were determined by using the local-density total-energy full-potential linearized augmented-plane-wave energy-band method. Structurally, Fe atoms are found to occupy the hcp sites on the Ru(0001) substrate. Compared with the average of their bulk values, the nearest Fe-Ru distance contracts about 6% for the paramagnetic case but expands 1% for the ferromagnetic and the antiferromagnetic configurations, indicating the strong effect of magnetism and the lattice geometry. As the result of the strong overlayer-substrate hybridization, the Fe atoms, which are coupled ferromagnetically in the case of the corresponding free-standing Fe monolayer, favor antiferromagnetic coupling for Fe/Ru(0001). The predicted antiferromagnetic coupling appears to explain the observation by Liu and Bader that Fe overlayers on Ru(0001) are ``magnetically dead'' when the number of Fe layers is less than 2.
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