Effect of Deformation on Surface Characteristics of Finite Metallic Crystals

TL;DR

This paper investigates how elastic deformation affects the surface stress and work function of metallic crystals using a modified jellium model, providing insights into surface potential changes and experimental interpretations.

Contribution

It introduces a self-consistent Kohn-Sham approach to analyze deformation effects on surface properties of metals, aligning theoretical results with experimental observations.

Findings

Surface stress values agree with first-principles calculations.

Work function varies linearly with crystal elongation or compression.

Experimental contact potential differences are linked to surface potential changes, not work function shifts.

Abstract

The surface stress and the contact potential differences of elastically deformed faces of Al, Cu, Au, Ni, and Ti crystals are calculated within the modified stabilized jellium model using the self-consistent Kohn-Sham method. The obtained values of the surface stress are in agreement with the results of the available first-principal calculations. We find that the work function decreases/increases linearly with elongation/compression of crystals. Our results confirm that the available experimental data for the contact potential difference obtained for the deformed surface by the Kelvin method do not correspond to the change of the work function but to the change of the surface potential. The problem of "anisotropy" of the work function and ionization potential of finite sample is discussed.