Item type |
学術雑誌論文 / Journal Article(1) |
公開日 |
2010-04-21 |
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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 |
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言語 |
en |
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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 |
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.
Asahi, R.
Sato, H.
Takeuchi, T.
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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 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
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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. 2006, 74, 235119. |
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: 2006 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 |
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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.74.235119 |
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関連名称 |
http://dx.doi.org/10.1103/PhysRevB.74.235119 |
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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.74.235119 |
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関連名称 |
http://link.aps.org/doi/10.1103/PhysRevB.74.235119 |
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.74.235119 |
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 |