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Browsing by Author "Kganyago, KR"

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  • Kganyago, KR; Ngoepe, PE; Catlow, CRA (Elsevier Science BV, 2003-03)
    Energetics of the anode system LiC6 compared to metallic lithium is calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results ...
  • 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 ...
  • 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 ...