Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: TiS2and LiTiS2

Abstract

The layered structure dichalcogenide Ti${\mathrm{S}}_{2}$ 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 ${(\mathrm{S}\ensuremath{-}\mathrm{T}\mathrm{i}\ensuremath{-}\mathrm{S})}_{2}$, 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 LiTi${\mathrm{S}}_{2}$ 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.