Abstract
The electronic structures of the layered compound TiS2 and its intercalates LiTiS2, NaTiS2 and AgTiS2 are calculated using the ASW method. Various deviations from the rigid-band model are observed, of which the increase of the Ti-3d/S-3p gap and the variation of the inter-sandwich and intra-sandwich interactions between S-3p orbitals are the most pronounced. The effect of the flattening of the TiS2 slabs-such as occurs at the 3R(I)-3R(II) transition in NaxTiS2 for x approximately=0.7-on the electronic structure is calculated for Na1TiS2 and is shown to be coupled with an increased ionicity in the Ti-S bond.
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