Electronic structure and oxidation states in high-pressure synthesized isostructural CeCN$_5$ and TbCN$_5$
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| Format: | Preprint |
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2026
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| _version_ | 1866918469037981696 |
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| author | Ehn, Amanda Trybel, Florian Masood, Talha Bin Pourovskii, Leonid V. Abrikosov, Igor A. |
| author_facet | Ehn, Amanda Trybel, Florian Masood, Talha Bin Pourovskii, Leonid V. Abrikosov, Igor A. |
| contents | Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$, both recently synthesized at extreme pressure, are investigated using Density Functional Theory (DFT) calculations. We include the on-site Coulomb repulsion between localized 4$f$ states within the static DFT+U framework; the DFT+U results are cross-checked with DFT+dynamical mean-field theory (DMFT) calculations within the quasi-atomic (Hubbard-I) approximation. Despite CeCN$_5$ and TbCN$_5$ being isostructural compounds Ce and Tb show different oxidation states, 4+ and 3+ respectively. This leads to distinctly different electronic properties: the former compound is an insulator, while the latter is a metal. An extra electron which is donated by Ce to the polymeric C-N network is distributed across the network. This leads to a modification of the bond length in CeCN$_5$ compared to TbCN$_5$. Still, the polymeric C-N networks can accommodate the different oxidation states in isostructural lanthanide-carbon-nitrogen (LnCN) compounds. Our results underline that LnCN compounds under high pressure offer a unique platform for probing the interplay between 4$f$-electron behavior and structural complexity. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_19629 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electronic structure and oxidation states in high-pressure synthesized isostructural CeCN$_5$ and TbCN$_5$ Ehn, Amanda Trybel, Florian Masood, Talha Bin Pourovskii, Leonid V. Abrikosov, Igor A. Materials Science Strongly Correlated Electrons Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$, both recently synthesized at extreme pressure, are investigated using Density Functional Theory (DFT) calculations. We include the on-site Coulomb repulsion between localized 4$f$ states within the static DFT+U framework; the DFT+U results are cross-checked with DFT+dynamical mean-field theory (DMFT) calculations within the quasi-atomic (Hubbard-I) approximation. Despite CeCN$_5$ and TbCN$_5$ being isostructural compounds Ce and Tb show different oxidation states, 4+ and 3+ respectively. This leads to distinctly different electronic properties: the former compound is an insulator, while the latter is a metal. An extra electron which is donated by Ce to the polymeric C-N network is distributed across the network. This leads to a modification of the bond length in CeCN$_5$ compared to TbCN$_5$. Still, the polymeric C-N networks can accommodate the different oxidation states in isostructural lanthanide-carbon-nitrogen (LnCN) compounds. Our results underline that LnCN compounds under high pressure offer a unique platform for probing the interplay between 4$f$-electron behavior and structural complexity. |
| title | Electronic structure and oxidation states in high-pressure synthesized isostructural CeCN$_5$ and TbCN$_5$ |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2604.19629 |