| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2010-04-21 |
| タイトル |
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タイトル |
Interpretation of the Hume-Rothery electron concentration rule in the T_2Zn_<11> (T=Ni, Pd, Co and Fe) γ-brasses based on first-principles FLAPW calculations |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| その他のタイトル |
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その他のタイトル |
Interpretation of the Hume-Rothery electron concentration rule in the T2Zn11 (T=Ni, Pd, Co and Fe) γ-brasses based on first-principles FLAPW calculations |
| 著者 |
Asahi, R.
Sato, Hirokazu
Takeuchi, T.
Mizutani, U.
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| 著者(別言語) |
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著者(別言語) |
佐藤, 洋一 |
| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
The first-principles full-potential augmented plane wave (FLAPW) band calculations were performed for a series of T_2Zn_<11> (T=Ni, Pd, Co, and Fe) γ brasses to elucidate the Hume-Rothery electron concentration rule. The pseudogap is found immediately below the Fermi level E_F in the Ni_2Zn_<11> and Pd_2Zn_<11> γ brasses. A resulting gain in the electronic energy is attributed to their stabilization in the same way as in Cu_5Zn_8 and Cu_9Al_4 previously studied. However, the pseudogap is essentially shifted above E_F in both Co_2Zn_<11> and Fe_2Zn_<11>. The Fourier analysis of the FLAPW wave function was made at the symmetry point N of the reduced Brillouin zone in the energy range involving the pseudogap. It is found that the plane wave giving rise to the largest Fourier component always resonates with the {330} and {411} zone planes to produce the pseudogap near E_F. Moreover, a single-branch energy dispersion relation was constructed in the extended zone scheme by averaging the wave vector 2(k+G) having the largest Fourier component of the FLAPW wave function over selected electronic states in the Brillouin zone. The e/a value thus deduced is found to be close to 21/13 = 1.615 for Cu_5Zn_8, Cu_9Al_4, Ni_2Zn_<11>, and Pd_2Zn_<11> γ brasses but to be only 1.4 and 1.3 for Co_2Zn_<11> and Fe_2Zn_<11>, respectively. |
| 書誌事項 |
Physical Review B
巻 72,
p. 125102,
発行日 2005-09-02
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| 出版者 |
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出版者 |
American Physical Society |
| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1098-0121 |
| 書誌情報 |
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Physical Review B. 2005, 72, 125102. |
| 書誌レコードID |
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収録物識別子タイプ |
NCID |
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収録物識別子 |
AA11187113 |
| 権利 |
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権利情報 |
Copyright: 2005 The American Physical Society |
| 著者版フラグ |
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関係URI |
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識別子タイプ |
DOI |
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関連識別子 |
http://dx.doi.org/10.1103/PhysRevB.72.125102 |
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関連名称 |
http://dx.doi.org/10.1103/PhysRevB.72.125102 |
| 関係URI |
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識別子タイプ |
URI |
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関連識別子 |
http://link.aps.org/doi/10.1103/PhysRevB.72.125102 |
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関連名称 |
http://link.aps.org/doi/10.1103/PhysRevB.72.125102 |
| DOI |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
DOI |
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関連識別子 |
info:doi/10.1103/PhysRevB.72.125102 |
| 著者別名 |
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著者別名 |
サトウ, ヒロカズ |
| 資源タイプ |
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内容記述タイプ |
Other |
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内容記述 |
text |
satoh002.pdf (7.8 MB)
