Band structure and lattice instability of TiSe2

Alex Zunger*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

191 Scopus citations


The energy band structure of TiSe2, determined in the local-density approach yields a semimetal (band overlap 0.20 0.05 eV) with holes at and electron pockets only at L. The dimensions of the electron pocket indicate the presence of (7-8) × 1020 carriers/cm3 in excellent agreement with both transport and angular-resolved photoemission data. The observed charge-density wave is attributed to characteristic "volume" effects, i.e., nesting of parallel electron-hole bands at EF separated by the -L zone-boundary wave vector.

Original languageEnglish (US)
Pages (from-to)1839-1842
Number of pages4
JournalPhysical Review B
Issue number4
StatePublished - 1978

ASJC Scopus subject areas

  • Condensed Matter Physics


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