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Electronic Correlation Strength of Inorganic Electrides from First Principles
http://hdl.handle.net/10228/00009034
http://hdl.handle.net/10228/0000903427943823-0c8f-4bb5-823b-38c7222006fe
| 名前 / ファイル | ライセンス | アクション |
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acs.jpclett.1c03637.pdf (1.4 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2022-12-13 | |||||||||||||
| 資源タイプ | ||||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||
| 資源タイプ | journal article | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | Electronic Correlation Strength of Inorganic Electrides from First Principles | |||||||||||||
| 言語 | en | |||||||||||||
| その他のタイトル | ||||||||||||||
| その他のタイトル | Electronic correlation strength of inorganic electrides from first principles | |||||||||||||
| 言語 | en | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 著者 |
Kanno, Shu
× Kanno, Shu× Tada, Tomofumi× Utsumi, Takeru× 中村, 和磨
WEKO
20202
× Hosono, Hideo |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | Strongly correlated electron systems, generally recognized as d- and f-electron systems, have attracted attention as a platform for the emergence of exotic properties such as high-Tc superconductivity. However, correlated electron behaviors have been recently observed in a group of novel materials, electrides, in which s-electrons are confined in subnanometer-sized spaces. Here, we present a trend of electronic correlation of electrides by evaluating the electronic correlation strength obtained from model parameters characterizing effective Hamiltonians of 19 electrides from first principles. The calculated strengths vary in the order 0D ≫ 1D > 2D ∼ 3D electrides, which corresponds to experimental trends, and exceed 10 (a measure for the emergence of exotic properties) in all of the 0D and some of the 1D electrides. We also found the electronic correlation depends on the cation species surrounding the s-electrons. The results indicate that low-dimensional electrides will be new research targets for studies of strongly correlated electron systems. | |||||||||||||
| 言語 | en | |||||||||||||
| 書誌情報 |
en : Journal of Physical Chemistry Letters 巻 12, 号 50, p. 12020-12025, 発行日 2021-12-13 |
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| 出版社 | ||||||||||||||
| 出版者 | American Chemical Society | |||||||||||||
| 言語 | en | |||||||||||||
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| 関連タイプ | isVersionOf | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.1021/acs.jpclett.1c03637 | |||||||||||||
| 日本十進分類法 | ||||||||||||||
| 主題Scheme | NDC | |||||||||||||
| 主題 | 420 | |||||||||||||
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| 収録物識別子タイプ | EISSN | |||||||||||||
| 収録物識別子 | 1948-7185 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報 | This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work, see https://doi.org/10.1021/acs.jpclett.1c03637. | |||||||||||||
| キーワード | ||||||||||||||
| 主題Scheme | Other | |||||||||||||
| 主題 | Band structure | |||||||||||||
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| 主題Scheme | Other | |||||||||||||
| 主題 | Electrical energy | |||||||||||||
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| 主題Scheme | Other | |||||||||||||
| 主題 | Insulators | |||||||||||||
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| 主題Scheme | Other | |||||||||||||
| 主題 | Chemical calculations | |||||||||||||
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| 主題Scheme | Other | |||||||||||||
| 主題 | Electron correlation | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | AM | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/100000601_ja.html | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 10168 | |||||||||||||
