Electronic structure of 1T-VSe2

Alex Zunger*, A. J. Freeman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


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
Issue number12
StatePublished - 1979

ASJC Scopus subject areas

  • Condensed Matter Physics


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