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First-principles method for calculating electronic properties of layered structures.

We present a first-principles, computationally efficient method for calculating the electronic structure of layered systems consisting of simple metals. The method involves forming a one-dimensional, planar-averaged potential from a three-dimensional array of ionic pseudopotentials. As an example of its use, we have calculated the work function, electron density, and effective potential for ultrathin Na, K, and Li films. The calculations, which can be performed on a workstation, show good agreement with experimental results and three-dimensional, self-consistent-field pseudopotential calculations taking several hours of central-processing-unit time on a Cray Research, Inc. supercomputer.