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

Alex Zunger, Arthur J Freeman

Research output: Contribution to journal › Article

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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metalloids
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Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2. / Zunger, Alex; Freeman, Arthur J.

In: Physical Review Letters, Vol. 40, No. 17, 1978, p. 1155-1158.

Research output: Contribution to journal › Article

Zunger, A & Freeman, AJ 1978, 'Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2', Physical Review Letters, vol. 40, no. 17, pp. 1155-1158. https://doi.org/10.1103/PhysRevLett.40.1155
Zunger A, Freeman AJ. Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2. Physical Review Letters. 1978;40(17):1155-1158. https://doi.org/10.1103/PhysRevLett.40.1155
Zunger, Alex ; Freeman, Arthur J. / Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2. In: Physical Review Letters. 1978 ; Vol. 40, No. 17. pp. 1155-1158.
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