Crystal structure evolution induced by the Jahn-Teller effect in mixed-valence silver fluoride Ag$_3$F$_5$
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916673755283456 |
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| author | Korotin, Dmitry M. Novoselov, Dmitry Y. Plotnikov, Yaroslav M. Anisimov, Vladimir I. |
| author_facet | Korotin, Dmitry M. Novoselov, Dmitry Y. Plotnikov, Yaroslav M. Anisimov, Vladimir I. |
| contents | The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we demonstrate that the previously published crystal structure of Ag$_3$F$_5$ is unstable due to the Jahn-Teller effect, arising from the presence of two energetically degenerate $d_{x^2-y^2}$ states sharing a single electron hole. Through a full structural relaxation within the DFT+U framework, we identified a new crystal structure for Ag$_3$F$_5$ with reduced symmetry and an energy gain of 151~meV per formula unit relative to the published structure. In this relaxed structure, magnetic chains are formed by silver ions with an electronic hole occupying the $d_{x^2-y^2}$ orbital. These results highlight the crucial role of electron correlation effects and related structural distortions in determining the properties of such materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2411_07905 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Crystal structure evolution induced by the Jahn-Teller effect in mixed-valence silver fluoride Ag$_3$F$_5$ Korotin, Dmitry M. Novoselov, Dmitry Y. Plotnikov, Yaroslav M. Anisimov, Vladimir I. Strongly Correlated Electrons The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we demonstrate that the previously published crystal structure of Ag$_3$F$_5$ is unstable due to the Jahn-Teller effect, arising from the presence of two energetically degenerate $d_{x^2-y^2}$ states sharing a single electron hole. Through a full structural relaxation within the DFT+U framework, we identified a new crystal structure for Ag$_3$F$_5$ with reduced symmetry and an energy gain of 151~meV per formula unit relative to the published structure. In this relaxed structure, magnetic chains are formed by silver ions with an electronic hole occupying the $d_{x^2-y^2}$ orbital. These results highlight the crucial role of electron correlation effects and related structural distortions in determining the properties of such materials. |
| title | Crystal structure evolution induced by the Jahn-Teller effect in mixed-valence silver fluoride Ag$_3$F$_5$ |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2411.07905 |