Browsing Research Articles (Physics) by Subject "Half-metallic"

Browsing Research Articles (Physics) by Subject "Half-metallic"

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  • Defect charge states in Si doped hexagonal boron-nitride monolayer 
    Mapasha, Refilwe Edwin; Molepo, Mahlanga P.; Andrew, Richard Charles; Chetty, Nithaya (IOP Publishing, 2016-02)
    We perform ab initio density functional theory calculations to investigate the energetics, electronic and magnetic properties of isolated stoichiometric and non-stoichiometric substitutional Si complexes in a hexagonal ...
  • Li states on a C–H vacancy in graphane : a first-principles study 
    Mapasha, Refilwe Edwin; Molepo, M.P.; Chetty, Nithaya (Royal Society of Chemistry, 2017)
    Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C–H pair vacancy defect (VCH) in a graphane monolayer on the thermodynamic stability, structural, magnetic ...