Molecular Orbital Calculations on Iron Disilicide β-FeSi_2
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概要
- 論文の詳細を見る
Ab initio molecular orbital calculations were performed on two types of FeSi_8 clusters forming crystalline β-FeSi_2 to examine electronic states. Mulliken population analysis on both clusters shows that d-s hybridized orbitals are predominant at a low energy level and d-p hybridized orbitals gradually become predominant with increase in energy. Since d-p hybridized states close to the highest occupied MO (HOMO) level are found to be π-type antibonding for both clusters, d-p antibonding states between Fe and Si atoms are assumed to be formed near the Fermi level in actual crystalline β-FeSi_2.
- 社団法人応用物理学会の論文
- 1993-05-15
著者
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KONDO Shin-ichiro
Department of Materials Science and Engineering Faculty of Engineering, Nagasaki University
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HASAKA Masayuki
Department of Materials Science and Engineering Faculty of Engineering, Nagasaki University
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Hasaka Masayuki
Department Of Iron And Steel Metallurgy Faculty Of Engineering Kyushu University
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Kondo Shin-ichiro
Department Of Electrical And Electronic Engineering Mie University
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Kondo Shin-ichiro
Department Of Materials Science And Engineering Faculty Of Engineering Nagasaki University
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Kondo Shin-ichiro
Department of Advanced Materials Science, School of Frontier Sciences, University of Tokyo, Kashiwa, Chiba 277-8561, Japan
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