• Login
    View Item 
    •   ResearchSpace Home
    • College of Agriculture, Engineering and Science
    • School of Chemistry and Physics
    • Physics
    • Masters Degrees (Physics)
    • View Item
    •   ResearchSpace Home
    • College of Agriculture, Engineering and Science
    • School of Chemistry and Physics
    • Physics
    • Masters Degrees (Physics)
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

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

    Thumbnail
    View/Open
    Danielthesis.pdf (920.9Kb)
    Date
    2008
    Author
    Cunnama, Daniel
    Metadata
    Show full item record
    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.
    URI
    http://hdl.handle.net/10413/214
    Collections
    • Masters Degrees (Physics) [146]

    DSpace software copyright © 2002-2013  Duraspace
    Contact Us | Send Feedback
    Theme by 
    @mire NV
     

     

    Browse

    All of ResearchSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsAdvisorsTypeThis CollectionBy Issue DateAuthorsTitlesSubjectsAdvisorsType

    My Account

    LoginRegister

    DSpace software copyright © 2002-2013  Duraspace
    Contact Us | Send Feedback
    Theme by 
    @mire NV