Magnetism of Ru and Rh thin films on Ag(001) substrate: ab initio calculations

摘要

The electronic, structural, and magnetic properties of Ru and Rh thin films on Ag(001) substrate are investigated by means of density functional calculations. The generalized gradient approximation is used to treat the exchange correlation potential. Alloying, burying, and fully relaxing effects are considered for different degrees of coverage: 0.25, 0.50, 1 and 2 ML. Alloying and burying effects reduce the magnetic moments while fully relaxing effects enlarge them. For Ru, the magnetic moment is high for 0.25 ML and vanishes for 2 ML; however, for Rh, the magnetic moment remains high even for 2 ML. Nevertheless, when cluster formation is analysed we conclude that the absence of magnetism in a number of previous experimental works could be attributed to the formation of big size clusters.