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

Alex Zunger, Arthur J Freeman

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23 Citations (Scopus)

Abstract

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
Volume40
Issue number17
DOIs
Publication statusPublished - 1978

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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