By means of ab initio calculations, we have investigated the effect of H adsorption on the structural, electronic, and magnetic properties of ultrathin Co films on Ru(0001). Our calculations predict that H occupies hollow sites preserving the two-dimensional threefold symmetry. The formation of a complete H overlayer leads to a very stable surface with strong H-Co bonds. H tends to suppress surface features, in particular, the enhancement of the magnetic moments of the bare film. The H-induced effects are mostly confined to the Co atoms bonded to H, independent of the H coverage or of the thickness and the structure of the Co film. However, for partial H coverages a significant increase occurs in the magnetic moment for the surface Co atoms not bonded to H, leading to a net enhancement of surface magnetism.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Aug 10 2010|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics