Abstract
The correlation energy of diamond is determined by means of increments obtained in ab initio calculations for localized C-C bond orbitals and for pairs and triples of such bonds. The resulting correlation contribution to the cohesive energy is -0.129 a.u., which is approximately 85% of the experimental value.
- Received 19 September 1991
DOI:https://doi.org/10.1103/PhysRevB.46.6700
©1992 American Physical Society
