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The Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe increases the size of the lattice as well as alters the electronic charge distribution between the atoms in the lattice and at the atomic sphere of the host Fe atoms. The increase of the lattice disturbs the position of the iron atoms and the change on the electronic distribution disturbs the hyperfine interactions at all iron nuclei. The disturbances on the hyperfine magnetic field, isomer shift and electric field gradient at the iron nuclei depend on its relative location to the impurity atom.

Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study