Bulk Bands projected , surface states and resonant states of chrome in the crystallographic directions (001) and (110)

Actividad: Conferencia o presentaciónPresentación oral


In this work we present a detailed study of the electronic band structure of the (001) and (110) of Chrome. For our study we use the tight-binding approach and the surface Green function matching method. First, we study the electronic properties of the transition metals in volume, we use tigth-binding Hamiltonians in the Slater Koster formalism (SK). We using an orthogonal atomic basis of nine spd atomic orbitals, for each atom in the unitary cell. The parameters of the model, in the two centers approach, were taken from of the handbook of electronic band structure published by Papaconstantopoulos. These parameters reproduce the electronic band structure and the total density of states properly of each one of the different studied transition metals. For the study of the surfaces we use the surface Green function matching method. We verify that the local density of states, projected in the volume, agrees with the results obtained for the infinite case reported by Papaconstantopoulos. Next, we make a detailed study of the different characteristic surface states and resonant states for the crystallographic surfaces (001) and (110). We find that our results compare acceptably well with the previous published values, and we make the prediction of new different states not yet reported in the literature. We report a catalog of these surface states.
Período21 sep 201525 sep 2015
Título del eventoVIII International Conference on Surfaces, Materials and Vacuum
Tipo de eventoConferencia
UbicaciónPuebla, México
Grado de reconocimientoInternacional

Palabras clave

  • Tight binding
  • Bulk bands projected
  • chrome