An improved reliability factor for quantitative low-energy electron diffraction

TL;DR

This paper introduces a new reliability factor, R_S, for quantitative low-energy electron diffraction, improving upon the existing R_P by reducing noise sensitivity and better handling data imperfections.

Contribution

The authors propose a modified R factor, R_S, that replaces R_P and addresses its shortcomings in LEED intensity analysis.

Findings

R_S performs as well as or better than R_P in guiding optimizations.

R_S is less sensitive to small intensity offsets and noise.

Compared to R_ZJ, R_S provides more reliable results under data imperfections.

Abstract

Quantitative low-energy electron diffraction [LEED $I(V)$ or LEED $I(E)$, the evaluation of diffraction intensities $I$ as a function of the electron energy] is a versatile technique for the study of surface structures. The technique is based on optimizing the agreement between experimental and calculated intensities. Today, the most commonly used measure of agreement is Pendry's $R$ factor $R_\mathrm{P}$. While $R_\mathrm{P}$ has many advantages, it also has severe shortcomings, as it is a noisy target function for optimization and very sensitive to small offsets of the intensity. Furthermore, $R_\mathrm{P} = 0$, which is meant to imply perfect agreement between two $I(E)$ curves can also be achieved by qualitatively very different curves. We present a modified $R$ factor $R_\mathrm{S}$, which can be used as a direct replacement for $R_\mathrm{P}$, but avoids these shortcomings. We also demonstrate that $R_\mathrm{S}$ is as good as $R_\mathrm{P}$ or better in steering the optimization to the correct result in the case of imperfections of the experimental data, while another common $R$ factor, $R_\mathrm{ZJ}$ (suggested by Zanazzi and Jona) is worse in this respect.