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

Abstract

The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule that is restricted to the d-band. This formalism gives a charge distribution containing delocalized sp-states in agreement with a linear muffin-tin orbital calculation. It enables the description of local magnetism, surface energies, and work functions without recourse to the total energy. The present investigation is focused on the study of fcc cobalt, bcc iron, fcc nickel, and fcc platinum surfaces, as well as an exploration of fcc cobalt nanoparticles.