Author:Kganyago, KR; Ngoepe, PEDate:Nov 2003The 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 the form of a generalized ...Read more
Author:Kganyago, KR; Ngoepe, PE; Catlow, CRADate:01 Mar 2003A 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 the framework of both ...Read more