Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: TiS2 and LiTiS2

Cyrus Umrigar*, D. E. Ellis, Ding Sheng Wang, H. Krakauer, M. Posternak

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

123 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)4935-4950
Number of pages16
JournalPhysical Review B
Volume26
Issue number9
DOIs
StatePublished - 1982

ASJC Scopus subject areas

  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Band structure, intercalation, and interlayer interactions of transition-metal dichalcogenides: TiS2 and LiTiS2'. Together they form a unique fingerprint.

Cite this