Abstract
The structural, electronic, and magnetic properties of mono and bilayer Rh and Ru transition metals deposited on a Fe(001) substrate or sandwiched by an additional Fe layer have been determined by using the highly precise local density full-potential linearized augmented plane-wave method. Significantly, the atomic force determinations demonstrate that a large interfacial relaxation plays an important role in their electronic and magnetic properties. Both mono and bilayer Ru and Rh in the systems considered are found to be able to retain large spin magnetic moments. The ground state of bilayer Rh is found to have its moments coupled antiferromagnetically. In good agreement with x-ray magnetic circular dichroism (MCD) measurements, the deposition of Rh layers on Fe(001) is found to enhance the Fe spin magnetic moments in the interface. Calculated values of the spin and orbital parts of the magnetic moments and the MCD spectra are presented, and the role of overlayer-substrate hybridization is discussed.
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