Pht. Philipsen et Ej. Baerends, Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids, PHYS REV B, 61(3), 2000, pp. 1773-1778
We have performed density functional calculations on solids in four columns
of the periodic table, containing the elements Ca, Sr, Ba, As, Sb, Bi, Cu,
Ag, An, Ce, and Th. In order to get a meaningful estimation of the quality
of the generalized gradient approximation (GGA) to predict trends within a
column, as few other approximations were made as possible. Most notably, t
he spin-orbit effect has not been neglected. In many cases there appears to
be a tendency towards underbinding on going down in a column. This is most
pronounced in the noble metal column Cu, Ag, Au. The overall performance o
f the GGA is still reasonable. The mean absolute errors of the calculated c
ohesive energy, lattice parameter, and bulk modulus are 0.35 eV, 0.10 bohr,
and 0.15 Mbar, respectively. Nonnegligible contributions of the spin-orbit
coupling are found far the cohesive energy and the lattice parameter of Au
and in particular Bi.