NONLOCAL DENSITY-FUNCTIONAL CALCULATIONS OF THE JELLIUM METAL-SURFACE

The Becke exchange functional is used for calculation of properties of the jellium model using the slab geometry inside a box with the infin ite potential barriers at the boundaries. We simplify semianalytical r epresentation of matrix elements. We calculate the surface energies an d work functions with self-consistent electron densities. For all dens ities (here, we give results in erg/cm(2) for r(s) = 2.07 bohr, in com parison with the LsD approximation (-602) and the uncorrected PW GGA-I I (-730), the Becke-II exchange only (-1212), and the Becke-II exchang e with Perdew86 correlation (-830) [always close to pw GGA-I (-814)] g ive smaller surface energies. The most important factor determining va lues of surface energies from different GGAs Seems to be a form of a c orrelation potential. We also calculate the effect of finite slab thic kness and the vacuum region thickness on the surface energy at the LSD level and indicate its importance in various jellium model calculatio ns. (C) 1995 John Wiley & Sons, Inc.