V B2 and ZrB2: a density functional study

Structural, mechanical and elastic behaviour, density of states, electronic charge density and band structure of V B2 and ZrB2 are studied by the ab initio density functional method. The calculations carried out using the gradient-corrected approximation of the density functional theory are in excellent agreement with the experimental results where available. The five independent elastic constants have been calculated for the first time for V B2 and ZrB2. The elastic behaviour of these compounds is compared with the measured values for ZrB2 and TiB2. The origin of the pseudogap in the total density of states, a common feature of the compounds, is interactions between boron p states. The analyses of calculated density of states and band structure do not indicate superconductivity in the compounds