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- W2016791214 abstract "The isomer shifts of undoped and transition-metal-doped compounds such as Co, Ni and Mn-doped beta -FeSi2 are discussed on the basis of molecular orbital calculation. From the LCAO SCF cluster calculation, the electron charge densities calculated p(0) at iron nuclei of Fe I and Fe II sites are found to be consistent with isomer shifts as experimentally determined. On the basis of the Mulliken population analysis, it is disclosed that the 3d screening effect also plays an important role in determining the isomer shifts of both Fe sites in beta -FeSi2. Concerning Co-doped specimen, increases in the isomer shifts of both Fe sites with increasing Co concentration is observed; this experimental result can be interpreted as the lattice expansion due to the Co dopant, considering that the calculated p(0) of both Fe sites is reduced on lattice expansion. However, the calculated isomer shift of the Fe I site results in a value larger than the experimental value; this implies that lattice expansion is anisotropic rather isotropic. Increases in the isomer shifts of both Fe sites in Ni or Mn-doped beta -FeSi2 are also observed, which is also interpreted as due to lattice expansion." @default.
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- W2016791214 date "1995-03-06" @default.
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- W2016791214 title "Analysis on the isomer shifts of beta -FeSi2by molecular orbital calculations" @default.
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- W2016791214 doi "https://doi.org/10.1088/0953-8984/7/10/019" @default.
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