An improved reliability factor for quantitative low-energy electron diffraction
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866918493264281600 |
|---|---|
| author | Imre, Alexander M. Hammer, Lutz Diebold, Ulrike Riva, Michele Schmid, Michael |
| author_facet | Imre, Alexander M. Hammer, Lutz Diebold, Ulrike Riva, Michele Schmid, Michael |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_05448 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | An improved reliability factor for quantitative low-energy electron diffraction Imre, Alexander M. Hammer, Lutz Diebold, Ulrike Riva, Michele Schmid, Michael Materials Science Instrumentation and Detectors 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. |
| title | An improved reliability factor for quantitative low-energy electron diffraction |
| topic | Materials Science Instrumentation and Detectors |
| url | https://arxiv.org/abs/2511.05448 |