Abstract
The electronic structure of a computer-built amorphous Fe 80B 20 cluster was calculated from first principles by means of the spin-polarized tight-binding linear-muffin-tin orbital (TB-LMTO) method and the recursion technique. The hyperfine parameters (hyperfine magnetic fields and isomer shifts) at iron nuclei were calculated. Their average values and variances were compared to experimental results from 57Fe Mössbauer spectroscopy and satisfactory agreement was achieved. A connection between the hyperfine parameters at individual iron nuclei and the type of the local atomic environment was studied. It turns out that the hyperfine magnetic fields (isomer shifts) are negatively (positively) correlated with the number of boron atoms in the first coordination shell. This correlation is used to explain the experimentally observed asymmetry of hyperfine field distributions.
Published Version
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