Real Space Approach to the Electronic Structure of Transition Metals

Abstract

The role of d symmetry of atomic orbitals in determining the electronic structure of transition metals is discussed by use of a real space expansion of the Green function. Terms which are sensitive to the crystal structures are separated from those corresponding to the path integrals on a Bethe type lattice. On the basis of this discussion a simple method is developed for calculating the electronic structure of transition metals. By use of the method the correspondence between the band theory and atomic interaction models can be established. It is found that the density of states for bcc and fcc are satisfactorily reproduced with the information from the interactions among near neighboring atoms, and that the difference between bcc and fcc arises mostly from three or four atoms interactions, while distant neighbors contribute mostly to the structure insensitive self-energy.