The effect of the f-component of the pseudopotential on selected properties of 5d transition metal systems

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dc.contributor.author Cunnama, Daniel
dc.date.accessioned 2010-08-18T08:40:09Z
dc.date.available 2010-08-18T08:40:09Z
dc.date.issued 2008
dc.identifier.uri http://hdl.handle.net/10413/214
dc.description Thesis (M.Sc.) - University of KwaZulu-Natal, Pietermaritzburg, 2008. en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.subject Matter--Properties. en_US
dc.subject Energy levels (Quantum mechanics) en_US
dc.subject Theses--Physics. en_US
dc.title The effect of the f-component of the pseudopotential on selected properties of 5d transition metal systems en_US
dc.type Thesis en_US

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