Elastic and electronic properties of BeB2 in comparison to superconducting MgB2 and NbB2

A study of the structural, elastic and electronic properties of BeB2, a promising diboride in view of the lighter mass of Be, has been made using self-consistent Density Functional Theory (DFT). The five independent elastic constants of BeB2 are predicted for the first time. The elastic behaviour of the compound is compared with those of the superconducting MgB2 and NbB2. We also evaluate the electronic structure of BeB2 in order to obtain further insight into its surprising difference from the superconducting MgB2.