Electronic structure and elastic properties of TiB 2 and ZrB 2

We investigate the electronic structure and elastic properties of TiB 2 and ZrB 2. The electronic properties are computed within the framework of density functional theory (DFT) based on linear combination of atomic orbitals (LCAO), full potential linearized augmented plane wave (FP-LAPW) and projector augmented wave (PAW) methods while the elastic properties are calculated using the PAW method. The calculated electronic and elastic properties of TiB 2 and ZrB 2 are found to be in good agreement with earlier data. In addition, the theoretical directional and spherically averaged Compton profiles of TiB 2 and ZrB 2 are also computed using the LCAO method. The spherically averaged theoretical values are compared with the first-ever measurement on polycrystalline ZrB 2. To estimate the charge transfer in ZrB 2, ionic model based calculations have also been performed which suggest transfer of electron from Zr to B atoms. © 2012 Elsevier B.V. All rights reserved.