Simple Non‐Local Calculation of Jellium Metal Surface Properties

Abstract

The gradient expansion for the kinetic, exchange, and correlation energy contributions to the surface energy and work function of jellium metals is investigated. For the gradient correction of the exchange-correlation the coefficient given by Geldart and Rasolt and the first gradient coefficient of Gupta and Singwi are used. The surface energy is determined from the variational principle for the energy, using parametrized trial functions for the electron density. The calculated surface energies are in agreement with some other nonlocal calculations. The work functions are calculated both, from the classical expression of Lang and Kohn and from less densityprofile-sensitive expression.

Analytical Representation of Charge-Density Profile at a Jellium Surface Covered with the Alkali Metal Submonolayers

“…20 in [11]), σ2 -the electrostatic energy of the system of charges, and σ3 -the second order density gradient contributions to the surface kinetic energy [10].…”

Analytical Representation of the Lang-Kohn Density Profiles by the Numerical Fitting

“…The numerical results of Lang and Kohn (LK) were widely explored as a reference point for other calculations, mainly done non-self-consistently [3][4][5]# In many cases, however, the analytical forms of n(x) and V(x) are needed, especially for practical purposes.…”