Magnetic 4d monoatomic rows on Ag vicinal surfaces - art. no. 094403

The magnetic properties of 4d monoatomic rows on Ag substrates have been st udied by ab initio calculations using the screened Korringa-Kohn-Rostoker ( SKKR) Green's function method within density functional theory (DFT) in its local spin density approximation (LSDA). The rows were placed at step-edge (step decoration) and on terrace positions of different vicinal Ag surface s, i.e., fcc (711), fcc (410), and fcc (221). The results for the magnetic moments are explained in terms of the different coordination numbers of the row atoms and the different hybridization between the rather extended 4d o rbitals of the row atoms and the sp-like valence electrons of the Ag substr ates. For the fcc (711) vicinal surface, we explore the possibility of anti ferromagnetic coupling between the atoms in each row and discuss, by means of total energy calculations, the stability of the antiferromagnetic soluti ons with respect to the ferromagnetic ones.