Surface Magnetism of Fe(001), Co(001) and Ni(001)

Abstract

The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of body centered cubic Fe(001) and face centered cubic Co(001) and Ni(001). Nine atomic layers have been studied to see the trend of change in these properties from surface into the bulk. Surface magnetic moment has been found to be higher than that of the bulk and in different layers below, magnetic moments show Friedel oscillations in agreement with other studies. Work functions of these systems have been found to agree with experimental values. We propose this real space technique to be suitable for the study of localized physical properties like surface layers and it is also suitable for the study rough surfaces and interfaces.

A magnetic tight-binding model : surface properties of transition metals and cobalt nanoparticules

“…By applying the same procedure with the other ferromagnetic elements we obtain the Table (V). The values of the magnetic moment in the surface are comparable to the references [16,17] and we can deduce the magnetic surface energy by applying the simple formula : F e (110) = 0.96 eV which is not so far from the experimental value : 1.26 eV [12]. For the Cobalt γ mag Co (100) = 0.97 eV, γ mag Co (111) = 0.88 eV in consistent with the experimental value : 0.87 eV [12] and finally the surface energies of the ferromagnetic Nickel is γ mag N i (100) = 0.99 eV and γ mag N i (111) = 0.78 eV.…”