NbB2: a density functional study

The ground state properties and electronic structure of NbB2 are studied by an ab initio density functional method using the gradient-corrected approximation. The structural and bonding properties and pressure effects are discussed and the results compared with other calculations and experiments where available. The five independent elastic constants have been calculated for the first time for NbB2. In the absence of experimental data, the results are compared with those of other related diborides. The pressure dependence of TcTc is also discussed. The band structure is presented and the bonding nature is analysed using the charge density plot and density of state histogram.