Electronic structure of 1T-VSe2

Alex Zunger*, Arthur J Freeman

*Corresponding author for this work

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

A first-principles self-consistent (non-muffin-tin) band-structure calculations on 1T-VSe2 is used to analyze some of the transport and optical properties. The material appears to be metallic with characteristic overlaps between the metal d-based and nonmetal p-based bands. These overlaps are found to be sensitively modulated both by the change of the (anomalously high) ca ratio and by the sandwich height parameter z (determining the V-Se bond length). This leads to a number of interesting predictions regarding the electronic structural changes associated with the charge-density-wave instability.

Original languageEnglish (US)
Pages (from-to)6001-6009
Number of pages9
JournalPhysical Review B
Volume19
Issue number12
DOIs
StatePublished - Jan 1 1979

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electronic structure
tin
transport properties
optical properties
predictions
electronics
metals

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Zunger, A., & Freeman, A. J. (1979). Electronic structure of 1T-VSe2. Physical Review B, 19(12), 6001-6009. https://doi.org/10.1103/PhysRevB.19.6001
Zunger, Alex ; Freeman, Arthur J. / Electronic structure of 1T-VSe2. In: Physical Review B. 1979 ; Vol. 19, No. 12. pp. 6001-6009.
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Zunger, A & Freeman, AJ 1979, 'Electronic structure of 1T-VSe2', Physical Review B, vol. 19, no. 12, pp. 6001-6009. https://doi.org/10.1103/PhysRevB.19.6001

Electronic structure of 1T-VSe2. / Zunger, Alex; Freeman, Arthur J.

In: Physical Review B, Vol. 19, No. 12, 01.01.1979, p. 6001-6009.

Research output: Contribution to journalArticle

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