COHESIVE PROPERTIES OF CRYSTALLINE SOLIDS BY THE GENERALIZED GRADIENT APPROXIMATION

The cohesive properties of Al, C, and Si are calculated using the generalized gradient approximation (GGA) of Perdew and co-workers. Results of numerical tests of atomic total energies and ionization energies are also presented. Cohesive energies calculated with the GGA agree much better with experimental values than results calculated with the local-density approximation, which usually overbinds. The improvement is mainly due to the better error-cancellation property of GGA. © 1990 The American Physical Society.