Abstract: Tight binding, hybrid orbital description of the electronic structure and bonding properties of the FCC transition metals

To study the electronic structure of transition metal surfaces, the theoretical model employed should be capable of properly reproducing the electronic structure of the bulk. In this paper we describe a tight binding scheme using sd hybrid orbitals, which gives a good description of the bulk bands and can also be used conveniently to study surface electronic structure. The method used is similar to the interpolation scheme of Hodges, Ehrenreich, and Lang, except that we use a 6×6 sd block and neglect the three remaining higher energy states. Application of the model to the band structures will be presented and the extension of the model to surface calculations for a [110] surface discussed.