Abstract
The equilibrium crystal structure (lattice constants and chain radius) of trigonal selenium, a molecular crystal, are determined by minimizing the total energy, as calculated in the local-density and frozen-core approximations. The cohesive energy and phonon frequency are also computed. Comparison with experiment shows excellent agreement for intrachain properties, and satisfactory agreement for interchain properties. This indicates that ab initio local-density total-energy calculations are viable for the case of molecular crystals.
- Received 7 September 1982
DOI:https://doi.org/10.1103/PhysRevB.27.6296
©1983 American Physical Society