Predictions of the local density formalism approach to cohesive properties of covalently bonded solids (diamond and cubic BN) and prototype ionic system (LiF) are described using results of our recently developed fully self‐consistent numerical basis set LCAO‐DVM approach. Comparisons with restricted Hartree‐Fock results and experiments for cohesive energies and equilibrium lattice constants arc presented. Some of the principa bonding mechanisms in these crystals are discussed in terms of the contributions of local exchange and correlation to the binding and the charge redistribution relative to the noninteracting atoms.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry