Résumé: The work employs the all-electron full-potential linear augmented-plane wave method within the local-spin density approximation to determine the full set of first-order elastic constants of BeS, which have not been established experimentally. We obtain C11=1.87, C12=0.75, and C44=0.82 Mbar. We also calculate the bulk modulus, the cohesive energy, and we present a study of the electronic band structure, the density of states, the charge density and the pressure dependence of the main band gaps of this compound. The results obtained are compared with other calculations and good agreement is found.

Langue: Anglais