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.
ASJC Scopus subject areas
- Condensed Matter Physics