Explaining the extra crystal field mode in ACeX2
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866913939601752064 |
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| author | Scheie, Allen O. Li, Sabrina J. Wilson, Stephen D. Rehn, Daniel A. |
| author_facet | Scheie, Allen O. Li, Sabrina J. Wilson, Stephen D. Rehn, Daniel A. |
| contents | A growing list of Ce-based magnets have shown an extra and heretofore unexplained crystal electric field (CEF) mode at high energies. We describe a process whereby an optical phonon can produce a split CEF mode well above the phonon energy. We use density functional theory and point-charge model calculations to estimate the phonon distortions and coupling to model this effect in KCeO$_2$, showing that it accounts for the extra CEF mode observed. This mechanism is generic, and may explain the extra modes observed on a variety of Ce$^{3+}$ compounds. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_18089 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Explaining the extra crystal field mode in ACeX2 Scheie, Allen O. Li, Sabrina J. Wilson, Stephen D. Rehn, Daniel A. Strongly Correlated Electrons Materials Science A growing list of Ce-based magnets have shown an extra and heretofore unexplained crystal electric field (CEF) mode at high energies. We describe a process whereby an optical phonon can produce a split CEF mode well above the phonon energy. We use density functional theory and point-charge model calculations to estimate the phonon distortions and coupling to model this effect in KCeO$_2$, showing that it accounts for the extra CEF mode observed. This mechanism is generic, and may explain the extra modes observed on a variety of Ce$^{3+}$ compounds. |
| title | Explaining the extra crystal field mode in ACeX2 |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2505.18089 |