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

International audienceWe 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