First-principles elastic properties of BAs

摘要

We used an ab initio total energy pseudopotential technique within the density functional theory in the local-density approximation to determine the full set of first-order elastic constants of BAs, which have not been established experimentally. We also calculated the bulk modulus, the optical phonon frequency at the GAMMA point, and we present a study of the electronic band structure. Finally we also determined the pressure dependence of the elastic constants C_(ij). Due to the absence of the experimental data our results can be considered as reliable predictions of the elastic moduli and the pressure derivatives.