Abstract
We use an ab initio total energy pseudopotential technique within the local-density aproximation to determine the full set of first-order elastic constants of BeS, BeSe, and BeTe, which have not been established experimentally. For BeS we obtain =1.84, =0.75, and =0.99 Mbar. For BeSe and BeTe we obtain =1.49, 1.11; =0.59, 0.43; and =0.81, 0.60 Mbar, respectively. We also calculate the bulk modulus, the optical phonon frequency at Γ, and we present a study of the electronic band structure of those compounds. The calculated bulk moduli agree well with previous experimental and theoretical values.
- Received 20 December 1996
DOI:https://doi.org/10.1103/PhysRevB.55.14043
©1997 American Physical Society