Abstract:
Cohesive energies, bulk moduli, and equilibrium lattice constants have been calculated
for the 5d transition atoms (Hf, Ta, W, Re, Os, Ir and Pt) in face–centred
cubic crystal lattices. We have used the ab initio pseudopotential method for the
total energy calculations within the local density approximation. Two calculations
have been performed for each element, one using only the s, p and d angular momentum
components and another including the s, p and d components as well as
the unoccupied 5f orbital in the ionic pseudopotentials. The pseudo–wave functions
and charge densities of the valence electrons have been represented by a basis of
plane waves. For the 5d metals the changes in the electronic structure of the solid
are small and they produce small changes in the bulk properties.
