Electronic structure of1T-VSe2

Abstract

A first-principles self-consistent (non-muffin-tin) band-structure calculations on $1T$-V${\mathrm{Se}}_2$ 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) $\frac{c}{a}$ 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.