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X-ray absorption near-edge structures of disordered Mg_1−xZn_xO solid solutions
http://hdl.handle.net/2237/11341
http://hdl.handle.net/2237/1134109d9c1b6-31aa-40ce-b209-60b3092af698
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
Yoshida_PhysRevB_76_195125.pdf (615.5 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2009-03-19 | |||||
| タイトル | ||||||
| タイトル | X-ray absorption near-edge structures of disordered Mg_1−xZn_xO solid solutions | |||||
| 言語 | en | |||||
| 著者 |
Mizoguchi, Teruyasu
× Mizoguchi, Teruyasu× Seko, Atsuto× Yoshiya, Masato× Yoshida, Hisao× Yoshida, Tomoko× Ching, W. Y.× Tanaka, Isao |
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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 | American Physical Society, All rights reserved. | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | ab initio calculations | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | magnesium compounds | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | solid solutions | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | XANES | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | zinc compounds | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | In order to examine x-ray absorption near-edge structures (XANES) of disordered solid solutions of metal oxides, a combined approach of a first principles supercell method and a cluster expansion method is developed. Zn-L_3 edge XANES are measured on a series of Mg_1−xZn_xO with a rocksalt structure in the range of x=0.025–0.3 using synchrotron source. A first principles orthogonalized linear combinations of an atomic orbital method is employed to obtain a theoretical spectrum of a given model. A Zn-2p core hole is included in the calculation, and a set of 128 atom supercells is used. Theoretical XANES of disordered solid solutions are obtained as a weighted sum of theoretical spectra for four ordered structures, with the weighting factors determined by the cluster expansion method. The dependence of the spectral shape on the solute concentration is reproduced only when the averaged environment of solute atoms as determined by the solute concentration and the effect of the disordering is taken into account. The formation of the disordered Mg_1−xZn_xO solid solution is confirmed by the Monte Carlo calculations. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | American Physical Society | |||||
| 言語 | en | |||||
| 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 | |||||
| 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/10.1103/PhysRevB.76.195125 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 1098-0121 | |||||
| 書誌情報 |
en : PHYSICAL REVIEW B 巻 76, 号 19, p. 195125-195125, 発行日 2007-11 |
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| フォーマット | ||||||
| 値 | application/pdf | |||||
| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/11341 | |||||
| 識別子タイプ | HDL | |||||
