Electronic properties of transition metal atoms on Cu2 N/Cu(100): a comparative study

ALEJANDRO FERRON; JOSE LUIS LADO; JOAQUÍN FERNANDEZ-ROSSIER

Barcelona

Conferencia; 20th International Conference on Magnetism; 2015

We study the electronic and magnetic properties of individual transition metal atoms (Ti, V, Cr, Mn, Fe,Co and Ni) deposited on a Cu2 N/Cu(100) surface by means of spin-polarized density functional theory(DFT) and CI calculations. We focus our work on a comparative study of the various quantities, such asmagnetic moment, orbital occupation, structural properties, hybridization with the substrate and spinpolarization of the substrate, paying attention to the trends as the transition metal is changed. Inaddition we construct a multi-orbital Hubbard Hamiltonian for the N electron problem in the openshell of the magnetic atom allowing charge fluctuation with the surrounding atoms, including botheffects of spin-orbit and Coulomb repulsion.In this work we try to go beyond existing theoretical works by providing a comprehensive andcomparative study of the electronic, magnetic and structural properties of these sevenatoms including also Ni, for which there are no published calculations to the best of our knowledge. Inthe case of Mn, Fe and Co, we connect our results with the existing scanning tunneling microscopeexperiments.