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  1. F300 宇宙地球環境研究所
  2. F300a 雑誌掲載論文
  3. 学術雑誌

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/2237/25178
f2864e09-5b14-4908-b69d-956b9ec38bf5
名前 / ファイル ライセンス アクション
1_4954070.pdf 1_4954070.pdf ファイル公開:2017/06/17 (2.5 MB)
Item type 学術雑誌論文 / Journal Article(1)
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

WEKO 67930

en Watanabe, Shinta

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Sawada, Yuki

× Sawada, Yuki

WEKO 67931

en Sawada, Yuki

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Nakaya, Masato

× Nakaya, Masato

WEKO 67932

en Nakaya, Masato

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Yoshino, Masahito

× Yoshino, Masahito

WEKO 67933

en Yoshino, Masahito

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Nagasaki, Takanori

× Nagasaki, Takanori

WEKO 67934

en Nagasaki, Takanori

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Kameyama, Tatsuya

× Kameyama, Tatsuya

WEKO 67935

en Kameyama, Tatsuya

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Torimoto, Tsukasa

× Torimoto, Tsukasa

WEKO 67936

en Torimoto, Tsukasa

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Inaba, Yusuke

× Inaba, Yusuke

WEKO 67937

en Inaba, Yusuke

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Takahashi, Hideharu

× Takahashi, Hideharu

WEKO 67938

en Takahashi, Hideharu

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Takeshita, Kenji

× Takeshita, Kenji

WEKO 67939

en Takeshita, Kenji

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Onoe, Jun

× Onoe, Jun

WEKO 67940

en 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 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
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
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
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
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