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

Alex Zunger; A. J. Freeman

doi:10.1103/PhysRevLett.40.1155

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

Alex Zunger^*, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

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 language	English (US)
Pages (from-to)	1155-1158
Number of pages	4
Journal	Physical review letters
Volume	40
Issue number	17
DOIs	https://doi.org/10.1103/PhysRevLett.40.1155
State	Published - 1978

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1103/PhysRevLett.40.1155

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title = "Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2",

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.",

author = "Alex Zunger and Freeman, {A. J.}",

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AB - 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.

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