Electronic structure of intercalated transition-metal dichalcogenides: MxTiS2 (M=Fe,Cr)

Electronic band structures of intercalation compounds of 3d transition metals with TiS2 are calculated for the non-magnetic state by a self-consistent augmented-plane-wave method. The energy dispersion and density of states calculated for Fe13/TiS2, FeTiS2 and CrTiS2 are discussed in connection with chemical bonding and magnetic ordering.