Electronic structure of 1T-VSe2

Alex Zunger, Arthur J Freeman

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
Pages (from-to)6001-6009
Number of pages9
JournalPhysical Review B
Volume19
Issue number12
DOIs
Publication statusPublished - 1979

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ASJC Scopus subject areas

  • Condensed Matter Physics

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