Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids

Citation
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
Citations number
47
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
10980121 → ACNP
Volume
61
Issue
3
Year of publication
2000
Pages
1773 - 1778
Database
ISI
SICI code
1098-0121(20000115)61:3<1773:RCTATA>2.0.ZU;2-S
Abstract
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.