Role of the selfconsistency in the evaluation of the electronic structure of transition metal surfaces

The effects of the changes insp-d fractional occupancies and of the charge transfer at the transition metals surfaces are discussed by using a tight-binding description of the electron state. A method is proposed which leads to an iterative procedure for modifying the intra-atomic parameters in such a way as to get consistency with the electronic configuration obtained for the surface and for the first sublayers. The main features of the method are illustrated by presenting detailed results of the calculation of the electronic structure of the (001) surface of paramagnetic iron. The role of self-consistency in this case and for other metals is discussed.