SURFACE-PROPERTIES OF ALKALI-METALS WITHIN THE MODULATED JELLIUM MODEL

A new evaluation scheme for a self-consistent calculation of spatially inhomogeneous electronic systems is developed. The scheme is based on the solution of the Kohn-Sham equation within the special equidensity orbitals approach. The method allows investigations of electronic pro perties of substances with a shape of positive background varied over a wide range, Results of the self-consistent calculation of the electr onic density profile, the effective potential, and the work function a re presented for a metallic slab with a positive background modulated along one direction. The calculation was performed for a model of Li, Na, and K metallic slabs oriented with the (110) surface. Our results for surface electronic properties show remarkable differences compared to the semiinfinite uniform positive background model. (C) 1997 Elsev ier Science B.V.