Transferred hyperfine magnetic fields at nonmagnetic solutes in iron and solute–solvent overlap integrals

Abstract

The 3d°−ns overlap integrals are computed for the atom pairs FeIn, FeSn, FeSb, FeTe, FeI, and FeXe at different internuclear distances. The results obtained for the overlap integrals are used to compute the contributions to the hyperfine magnetic field at the 4d¹⁰ 5s² 5p^k solutes in iron due to overlap effects. According to a theory proposed by Shirley these contributions would explain the large positive fields observed at Te, I, and Xe in iron. However our results show that the overlap contributions are much smaller than Shirley’s preliminary estimates.