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Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations
http://hdl.handle.net/2237/25178
http://hdl.handle.net/2237/25178f2864e09-5b14-4908-b69d-956b9ec38bf5
| 名前 / ファイル | ライセンス | アクション |
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1_4954070.pdf ファイル公開：2017/06/17 (2.5 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2016-12-09 | |||||
| タイトル | ||||||
| タイトル | Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations | |||||
| 言語 | en | |||||
| 著者 |
Watanabe, Shinta
× Watanabe, Shinta× Sawada, Yuki× Nakaya, Masato× Yoshino, Masahito× Nagasaki, Takanori× Kameyama, Tatsuya× Torimoto, Tsukasa× Inaba, Yusuke× Takahashi, Hideharu× Takeshita, Kenji× Onoe, Jun |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 言語 | en | |||||
| 権利情報 | Copyright 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (Journal of Applied Physics. v.119, 2016, p.235102) and may be found at (http://dx.doi.org/10.1063/1.4954070). | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe2+ to Fe3+ but also the 3d-3d intra-transitions of Fe3+ ions. In addition, the spin crossover transition of Fe3+ predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe2+ ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni 3+ ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe2+ ions and the charge-transfer transitions from Fe2+ to Ni 3+ in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
| タイプ | journal article | |||||
| 出版タイプ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.4954070 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-8979 | |||||
| 書誌情報 |
en : Journal of Applied Physics 巻 119, p. 235102-235102, 発行日 2016-06-17 |
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| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://doi.org/10.1063/1.4954070 | |||||
| 識別子タイプ | DOI | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/25178 | |||||
| 識別子タイプ | HDL | |||||
