Abstract
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 β-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.
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