Charge densities in FCC transition metals

Abstract

A simple and accurate means of reproducing the band structure of an FCC transition metal is by means of a model Hamiltonian which depends on a set of parameters determined from known energy eigenvalues at symmetry points in the Brillouin zone. It is shown that the model Hamiltonian can also reproduce the metal charge density with good accuracy if care is taken with the choice of atomic orbitals to be used in the calculations. Calculations are performed for Ni, Cu, Rh, Pd and Ag and the spherically averaged charge densities obtained from the model Hamiltonian are compared with those of Moruzzi et al. (1978). Agreement to better than 10% is obtained in all cases out to the muffin-tin radius.