Calculated hyperfine fields of light interstitials in Fe
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Super-cell band structure calculations with the Korringa-Kohn-Rostoker method in the framework of the local-spin-density approximation are performed on ferromagnetic iron with typical elements (B, C andN) at the octahedral interstitial sites for the purpose of studying hyperfine fields of light interstitials. Lattice relaxations around the interstitial atoms are allowed in these calculations. Calculated hyperfine fields of these interstitial impurities are in better agreement with experimental values than the results obtained previously for unrelaxed lattices, showing that the inclusion of the lattice relaxation is crucial in these systems.
KeywordsIron Thin Film Band Structure Structure Calculation Typical Element
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