Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2

Alex Zunger, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)


We show that observed changes in the nature of the conducting state of 1T-TiSe2 in going from the normal semimetallic state to the charge-density-wave semiconducting state can be successfully modeled by variation of a single structural parameter, z, which modulates the Ti-Se bond length. These ab initio band-structure results lead to a number of interesting experimental consequences.

Original languageEnglish
Pages (from-to)1155-1158
Number of pages4
JournalPhysical review letters
Issue number17
Publication statusPublished - 1978

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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