INVESTIGADORES
BONETTO fernando Jose
congresos y reuniones científicas
Título:
A ionic model Hamiltonian for treating the interaction of magnetic atoms with graphene grown on different substrates.
Autor/es:
M. TACCA; F. BONETTO; T. JACOB; E. C. GOLDBERG
Lugar:
Julich
Reunión:
Workshop; Autumn School on Correlated Electrons: DMFT ? From Infinite Dimensions to Real Materials; 2019
Resumen:
The aim of this work is to obtain a description of magnetic atoms interacting with surfaces which takes into account correlation effects in the impurity site. In particular, we are interested in systems involving transition metal atoms, such as Co, on surfaces of Graphene grown in different substrates. The formalism used involves a ionic Hamiltonian restricted to a subspace of configurations, which is selected by taking into account the Hund´s rules and DFT results. The solution is found by using suitable Green Functions that are evaluated trough the Equations of Motion method. The system of equations is closed in a second order in the atom-band interaction. The Hamiltonian parameters are calculated with the bond-pairs model, which requires the Density Matrix of the surface and the dimeric couplings between the adatom and each surface atom.