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  1. 学術雑誌論文(学外発行分)
  2. 外国雑誌

Mediated resonance effect of the vanadium 3d states on phase stability in the Al_8V_5 γ-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations

http://hdl.handle.net/10424/2976
http://hdl.handle.net/10424/2976
89c3afe6-23ae-4871-9173-2676846a9e43
名前 / ファイル ライセンス アクション
satoh001.pdf satoh001.pdf (9.4 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2010-04-21
タイトル
タイトル Mediated resonance effect of the vanadium 3d states on phase stability in the Al_8V_5 γ-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations
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
その他のタイトル
その他のタイトル Mediated resonance effect of the vanadium 3d states on phase stability in the Al8V5 γ-brass studied by first-principles FLAPW and LMTO-ASA electronic structure calculations
著者 Mizutani, U.

× Mizutani, U.

Mizutani, U.

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Asahi, R.

× Asahi, R.

Asahi, R.

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Sato, H.

× Sato, H.

Sato, H.

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Takeuchi, T.

× Takeuchi, T.

Takeuchi, T.

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著者(別言語)
著者(別言語) 佐藤, 洋一
抄録
内容記述タイプ Abstract
内容記述 The mechanism for the stability of the Al_8V_5 γ-brass containing 52 atoms in its cubic unit cell has been investigated by means of first-principles full-potential linearized augmented plane wave (FLAPW) and linearized muffin-tin orbital-atomic sphere approximation (LMTO-ASA) electronic structure calculations.The LMTO-ASA identified a deep valley at 0.5 eV above the Fermi level in its density of states(DOS) as arising from orbital hybridizations between V 3d and Al 3p states. On the other hand, the FLAPW revealed the V 3d states mediated resonance of electrons with different sets of lattice planes. The resonance involved is found to be substantial not only at |G|^2=18 or {330} and {411} zones but also at those in the range 14≼|G|^2≼30. A comparison with the electronic structure of the CsCl-type AlV compound proved that the V 3d states mediated resonance occurs only in Al_8V_5 but not in AlV compound. The V 3d states mediated resonance is proved to result in a significant suppression of the sp-partial DOS over the energy range from the Fermi level up to +2.2 eV. A gain in the electronic energy has been attributed to the formation of highly condensed bonding states below the Fermi level, again caused by the V 3d states mediated resonance. It is also proposed that the Al_8V_5 is stabilizedat e/a= 1.94 rather than 21/13 as is expected from the Hume-Rothery electron concentration rule.
書誌事項 Physical Review B

巻 74, p. 235119, 発行日 2006-12-26
出版者
出版者 American Physical Society
ISSN
収録物識別子タイプ ISSN
収録物識別子 1098-0121
書誌情報
Physical Review B. 2006, 74, 235119.
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA11187113
権利
権利情報 Copyright: 2006 The American Physical Society
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
関係URI
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1103/PhysRevB.74.235119
関連名称 http://dx.doi.org/10.1103/PhysRevB.74.235119
関係URI
識別子タイプ URI
関連識別子 http://link.aps.org/doi/10.1103/PhysRevB.74.235119
関連名称 http://link.aps.org/doi/10.1103/PhysRevB.74.235119
DOI
関連タイプ isIdenticalTo
識別子タイプ DOI
関連識別子 info:doi/10.1103/PhysRevB.74.235119
著者別名
著者別名 サトウ, ヒロカズ
資源タイプ
内容記述タイプ Other
内容記述 text
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