Semi-empirical LCAO analysis of the surface states of Cu The (1 1 0) surface

P. Cortona (1) , C. Sapet (1)

1 SPMS - Laboratoire Structures, Propriétés et Modélisation des solides

We have determined a set of parameters for LCAO calculations of the electronic structure of Cu. These parameters give bands which agree very well with the experiment for the bulk as well as for the surface states of the three lowest Miller index surfaces. The detailed analysis of the results for the (1 1 0) surface is reported in this paper. The criteria used for determining the parameter values are briefly discussed. It is shown that a good fit of the bulk bands is not, in general, sufficient to guarantee good results for the surface states. © 2003 Elsevier Science B.V. All rights reserved.

Mots clés: Copper; Low index single crystal surfaces; Metallic surfaces; Semi-empirical models and model calculations; Surface electronic phenomena (work function; surface potential; surface states; etc.)

Domaines: Matériaux

P. Cortona, C. Sapet. Semi-empirical LCAO analysis of the surface states of Cu The (1 1 0) surface. Proceedings of the 7th International Conference on Nanometer, Aug 2002, Malmo, Sweden. pp.19-24, ⟨10.1016/S0039-6028(03)00234-6⟩. ⟨hal-02271910⟩