Cohesion in AlB<sub>2</sub>-Type Diborides: A First-Principles Study
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- Oguchi Tamio
- Department of Quantum Matter, ADSM, Hiroshima University, Higashihiroshima 739-8530
書誌事項
- タイトル別名
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- Cohesion in AlB2-Type Diborides: A First-Principles Study.
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Systematic trend in lattice constants and heats of formation is studied for AlB2-type diborides from first principles. Observed trend in the lattice constants and the c/a ratio can be interpreted by anisotropic bonding of pσ-pσ and sp-pπ (d-pπ) in the sp (d) metal diborides. Calculated heats of formation are in good agreement with experimental data available and their chemical trend in the d metal diborides is governed mostly by filling of d-pπ bonding and anti-bonding bands. Obtained electronic bonding mechanism may explain several structural aspects including reasons why MgB2 has so large c/a ratio among the diborides and why there exist only few diboride phases with AlB2 type.
収録刊行物
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- Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ
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Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ 71 (6), 1495-1500, 2002
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390001204182812416
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- NII論文ID
- 210000103712
- 110001971792
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2002JPSJ...71.1495O
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 6189819
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可
