The layered structure dichalcogenide TiS2 was studied in thin-film and bulk models, with the use of the self-consistent linearized augmented-plane-wave (LAPW) scheme. Band-structure calculations were performed on the single sandwich (S-Ti-S), the double sandwich (S-Ti-S)2, and the bulk to reveal the strength and effect of interlayer interactions on the electronic structure. Comparisons are made with existing bulk band models. The fully intercalated LiTiS2 compound was studied by the same LAPW methods. Changes in the electronic density of states and charge density induced by the alkali intercalate are described.
ASJC Scopus subject areas
- Condensed Matter Physics