Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2026
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2605.21904 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866910243218259968 |
|---|---|
| author | Tsukihara, Takumi Terada, Ibuki Suzuki, Michi-To |
| author_facet | Tsukihara, Takumi Terada, Ibuki Suzuki, Michi-To |
| contents | Pleochroism is a type of optical anisotropy in which the apparent color of a material varies depending on the polarization and propagation direction of incident light. The oxychloride compound Ca$_3$ReO$_5$Cl$_2$ has recently attracted attention due to its pronounced pleochroism. The paramagnetic state of this compound, characterized by localized Re 5$d$ electrons, is challenging to describe within conventional first-principles methods. In this study, we investigate the optical anisotropy in Ca$_3$ReO$_5$Cl$_2$ using first-principles calculations, with particular focus on the relationship between the optical spectra and electronic states. We employ a ferromagnetically ordered state to effectively capture the localized character of the Re 5$d$ electrons. The calculated dielectric function and absorption coefficient qualitatively reproduce the experimentally observed peak structures. An orbital-resolved analysis indicates that the characteristic optical transitions associated with the pleochroism predominantly involve Re-$d$-dominated electronic states, highlighting the key role of the Re $d$ electrons in the pleochroic optical response of Ca$_3$ReO$_5$Cl$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_21904 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Optical anisotropy and electronic states in the pleochroic material Ca$_3$ReO$_5$Cl$_2$ Tsukihara, Takumi Terada, Ibuki Suzuki, Michi-To Materials Science Pleochroism is a type of optical anisotropy in which the apparent color of a material varies depending on the polarization and propagation direction of incident light. The oxychloride compound Ca$_3$ReO$_5$Cl$_2$ has recently attracted attention due to its pronounced pleochroism. The paramagnetic state of this compound, characterized by localized Re 5$d$ electrons, is challenging to describe within conventional first-principles methods. In this study, we investigate the optical anisotropy in Ca$_3$ReO$_5$Cl$_2$ using first-principles calculations, with particular focus on the relationship between the optical spectra and electronic states. We employ a ferromagnetically ordered state to effectively capture the localized character of the Re 5$d$ electrons. The calculated dielectric function and absorption coefficient qualitatively reproduce the experimentally observed peak structures. An orbital-resolved analysis indicates that the characteristic optical transitions associated with the pleochroism predominantly involve Re-$d$-dominated electronic states, highlighting the key role of the Re $d$ electrons in the pleochroic optical response of Ca$_3$ReO$_5$Cl$_2$. |
| title | Optical anisotropy and electronic states in the pleochroic material Ca$_3$ReO$_5$Cl$_2$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.21904 |