Browsing by Author "Cunnama, Daniel"

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The effect of the f-component of the pseudopotential on selected properties of 5d transition metal systems
(2008) Cunnama, Daniel
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.