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Application of a Polarizable Point-Ion Shell Model to a Two-Dimensional Periodic Structure : The NiO (001) Surface
http://hdl.handle.net/10131/5061
http://hdl.handle.net/10131/5061f7d1829e-40bd-4c97-9db6-81e21b1e9027
名前 / ファイル | ライセンス | アクション |
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62.pdf (1.7 MB)
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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 | Application of a Polarizable Point-Ion Shell Model to a Two-Dimensional Periodic Structure : The NiO (001) Surface | |||||
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 |
Iguchi, E.
× Iguchi, E.× Nakatsugawa, Hiroshi |
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著者(ヨミ) | ||||||
識別子Scheme | WEKO | |||||
識別子 | 17429 | |||||
姓名 | ナカツガワ, ヒロシ | |||||
著者別名 | ||||||
識別子Scheme | WEKO | |||||
識別子 | 17430 | |||||
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 | A two-dimensional polarizable point-ion shell model developed from the original model of Dienes et al. was constructed, using the effective plane-wise summation technique for evaluation of two-dimensional Madelung potentials, and then applied to the NiO (001) surface in which a two-dimensional translation operation is possible, in order to assess the validity of the shell model constructed. Displacements of ions around an imperfection such as a surface plane are obtained by solving the equilibrium equations which contain displacements as unknowns, as in the original model. The two-dimensional shell model treats a crystal which contains a small number of displacements because of the two-dimensional periodicity which is invariably preserved even after a relaxation takes place. The experimental results relevant to the NiO (100) surface obtained in low-energy electron-diffraction and electron energy-loss fine-structure measurements, which are indicative of a reduction of ionic spacings normal to the (001) planes very near to the free surface by 1.9–3.8 % of the bulk lattice constant, were interpreted in terms of the calculations with the two-dimensional polarizable point-ion shell model, using the parameters determined in the bulk, although there were some slight deviations from the experiments. The surface effects upon the parameters were investigated and the relaxation in the surface structure was found to be very sensitive to the electronic polarizability of the O2- ion at the top layer. A comparison between the theoretical predictions and the experiments indicated some increment to the polarizability of the O2- ion on the surface plane from the bulk value. | |||||
書誌情報 |
Physical Review B 巻 51, 号 16, p. 10956-10964, 発行日 1995 |
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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.51.10956 | |||||
権利 | ||||||
権利情報 | Copyright 1995 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.51.10956 | |||||
関連名称 | http://link.aps.org/doi/10.1103/PhysRevB.51.10956 |