Effects of gradient corrections on electronic structure in metals

Abstract

Gradient corrections to the local density (LD) potential proposed by Perdew and Wang (PW) and to some extent by Langreth, Mehl and Hu (LMH) have been used in self-consistent LMTO band calculatiom in order to detellnine groundstate and bands properties in some 3d, 4d and 5d transition metals, in the alkali metal Li and in Ce. The effect compared with LD is to expand and soften the lattice, which in general is too drastic for an improvement especially for 4d and 5d metals. Magnetic properties in Fe and Ni do not improve while the effect on some general band properties are only slightly better than in LD calculations. Despite some cases of improvement we conclude that the overall results obtained via gradient-corrected potentials are not yet sufficiently good to replace the LD potential.