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Browsing by Author "Ngoepe, PE"

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  • Netshisaulu, TT; Chadwick, AV; Ngoepe, PE; Catlow, CRA (Institute of Physics Publishing Ltd, 2005-10-19)
    Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy ...
  • Kganyago, KR; Ngoepe, PE (American Physical Society, 2003-11)
    The lattice properties and electronic structure of graphite and LiC6 within the most widely used density-functional theory implementation, the local density approximation (LDA) are calculated. Improvements to the LDA in ...
  • Mahladisa, MA; Ackermann, L; Ngoepe, PE (Acad Science South Africa, 2005-09)
    A series of gold clusters consisting of aggregates of from 13 to 147 atoms was studied using the Sutton-Chen type many-body potential in molecular dynamics simulations. The properties of these clusters at temperatures from ...
  • Kganyago, KR; Ngoepe, PE; Catlow, CRA (American Physical Society, 2003-03-01)
    A systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0<=x<=2, a candidate for a high-energy density cathode in prototype rechargeable magnesium (Mg) battery systems is performed. A study within ...