WORK FUNCTION CALCULATION FOR THICK METAL SLABS WITH LOCAL PSEUDOPOTENTIALS

A new model for the calculation of the work functions of simple metals is presented, taking into account the type of single-crystal surface. It joins elements common to a number of other previous successful mod els employing density functional theory, namely finite metal slabs, lo cal pseudopotentials and the self-consistent solution of an effective Schrodinger equation. Results are presented for the low-index crystal faces of aluminium and lead, and the compact faces of Zn and Mg. Compa rison is made with previous results from other authors.