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Besides the correlation effect for $d_{1}$ electrons, the Hamiltonian in the insulating phase includes the Anderson\u0027s attractive potentional due to the electron-phonon interactions which stabilize the three-dimensional periodic distribution of $V^{4+}-V^{4+}$ dimers.The shell model estimates the electron-phonon coupling constant and provides direct theoretical evidence that the dimers are stable in the low-temperature phase. The (DV)-Xα cluster method calculates the electron energie in $[V_{2}O_{10}] ^{-12}$ clusters and the values for the intersite repulsive nearest-neighbor d-d Coulombic interaction which quantifies the correlation effect for $d_{∥}$ electrons. The electron-phonon interaction effect and the correlation effect for d electrons are found to split $d_{∥}$ band into the empty upper and the occupied lower Hubbard bands and also to result in an obvious energy gap between these bands in the insulating phase. 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Electronic Structures in $VO_2$ Using the Periodic Polarizable Point-Ion Shell Model and DV-Xα Method
http://hdl.handle.net/10131/5068
http://hdl.handle.net/10131/5068239f3596-e62c-40e2-8e92-d331483617b3
名前 / ファイル | ライセンス | アクション |
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prb55_1997.pdf (113.8 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2009-12-14 | |||||
タイトル | ||||||
タイトル | Electronic Structures in $VO_2$ Using the Periodic Polarizable Point-Ion Shell Model and DV-Xα Method | |||||
言語 | ||||||
言語 | eng | |||||
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 | |||||
著者 |
Nakatsugawa, Hiroshi
× Nakatsugawa, Hiroshi× Iguchi, E. |
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著者(ヨミ) | ||||||
識別子Scheme | WEKO | |||||
識別子 | 17471 | |||||
姓名 | ナカツガワ, ヒロシ | |||||
著者別名 | ||||||
識別子Scheme | WEKO | |||||
識別子 | 17472 | |||||
姓名 | 中津川, 博 | |||||
著者所属 | ||||||
Materials Science, Department of Mechanical Engineering and Materials Science, Faculty of Engineering, Yokohama National University, Tokiwadai, Hodogaya-Ku, Yokohama 240, Japan | ||||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Electronic structures in the metallic $VO_{2}$ above the metal-insulator (MI) transition temperature of $T_{c}$ and the insulation phase below $T_{c}$ have been investigated using the combination of the three-dimensional periodic shell model and the discrete-variational (DV)-Xα cluster method. Besides the correlation effect for $d_{1}$ electrons, the Hamiltonian in the insulating phase includes the Anderson's attractive potentional due to the electron-phonon interactions which stabilize the three-dimensional periodic distribution of $V^{4+}-V^{4+}$ dimers.The shell model estimates the electron-phonon coupling constant and provides direct theoretical evidence that the dimers are stable in the low-temperature phase. The (DV)-Xα cluster method calculates the electron energie in $[V_{2}O_{10}] ^{-12}$ clusters and the values for the intersite repulsive nearest-neighbor d-d Coulombic interaction which quantifies the correlation effect for $d_{∥}$ electrons. The electron-phonon interaction effect and the correlation effect for d electrons are found to split $d_{∥}$ band into the empty upper and the occupied lower Hubbard bands and also to result in an obvious energy gap between these bands in the insulating phase. In the metallic phase, the nonresolved d band overlaps the $π_{*}$ band and they construct a partially filled conduction band.These calculations explain well the MI transition in $VO_{2}$ and, in particular, the electron-phonon interation assessed by periodic shell model is an indispensable contribution in the stabilization of the insulating phase. | |||||
書誌情報 |
Physical Review B 巻 55, 号 4, p. 2157-2163, 発行日 1997 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1631829 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00362255 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1103/PhysRevB.55.2157 | |||||
権利 | ||||||
権利情報 | Copyright 1997 by the American Physical Society. | |||||
権利URI | ||||||
権利情報 | http://www.aps.org/ | http://www.aps.org/ | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
出版者 | American Physical Society | |||||
関係URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | http://link.aps.org/doi/10.1103/PhysRevB.55.2157 | |||||
関連名称 | http://link.aps.org/doi/10.1103/PhysRevB.55.2157 |