Influence of Fe $3d$ Orbitals on Quadrupole Splittings of $\beta$-FeSi2
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概要
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We have investigated the influence of Fe $3d$ orbitals on the quadrupole splittings (QS) of two different Fe sites (Fe I and II sites) of $\beta$-FeSi2, mainly focusing on the ratio of the QS value of the Fe I site to that of the Fe II site. When calculating QS value, we assume that the charges from the surrounding Si atoms have little influence on electric field gradient (EFG) at iron nuclei because of Thomas–Fermi and inner core screenings and that the distortion of $3d$ wave functions caused by outside charges plays an important role in determining the QS value of each iron site. From the analysis, the Fe $3d$ orbitals appear to expand in comparison with those in metal iron, which suggests the presence of covalent Fe–Si bonds.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2006-10-15
著者
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MORIMURA Takao
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 Materials Science and Engineering, Nagasaki University, 1-14 Bunkyomachi, Nagasaki 852-8521, Japan
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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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Hasaka Masayuki
Department of Materials Science and Engineering, Nagasaki University, 1-14 Bunkyomachi, Nagasaki 852-8521, Japan
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