Electronic structure of K-(001) surface by the density matrix method

Abstract

Abstract The electronic structure of the (001) surface of b.c.c. K 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. Surface charge density, work function and surface energy are in good agreement with other first principle self consistent calculations.