Self-consistent study of surfaces of simple metals by the density-matrix method: (100) and (110) surfaces of Na, K, Rb, and Cs

Abstract

The electronic structure of surfaces of simple metals has been studied by a direct determination of the density matrix in a local orbital basis. The method is based on a variational treatment of the ground-state energy applying the Hohenberg-Kohn-Sham functional formalism. We present here results for low-index surfaces of a series of alkali metals for which the ionic pseudopotential is treated nonperturbatively. The results for surface charge density, work function, and surface energy are compared with other self-consistent calculations and experimental values.