First-principles study of the structural and electronic properties of VB_2 under high pressure

摘要

We have investigated the structural parameters, elastic constants, electronic properties and ionic configuration of VB_2 under pressure ranging from 0 to100 GPa by plane-wave pseudopotential density functional theory. Our results at zero pressure are in good agreement with the available experimental and other theoretical data. The analyses of the structural parameters and elastic constants of VB_2 versus pressure suggest that this compound is a very stable material under high pressure and the anisotropies of VB_2 will gradually weaken with pressure. Also we present the variation of density of the states (DOS) with applied pressure, and it is found that the density of the states near the Fermi level decreases with pressure, indicating the reduction in the hybridization energy under high pressure. Based on the Mulliken population analysis, we find the charge transferred from V to B increases with pressure.