Cohesive properties of solids calculated with the simplified total-energy functional of Harris.

Polatoglou H.M., Methfessel M.

The simplified local-density total-energy functional introduced by Harris is applied to solids. For the sp- and d-bonded metals Be, Al, V and Fe, for the covalently bonded semiconductor Si, and for the ionic compound NaCl, the calculated cohesive energies, lattice constants, and bulk moduli compare well with those derived from conventional fully self-consistent calculations. This opens the way for applications to complicated systems.

Physical Review B, 37 10403-6, 1988.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart