Electronic structure of Ru impurities in iron

The molecular cluster discrete variational method has been employed to study the magnetic properties of Ru impurities and Ru monolayers in iron. With the introduction of Ru atoms in the neighborhood of an Fe atom the local moment changes appreciably and the magnetization decreases steadily. By increasing Ru concentration both ferromagnetic and antiferromagnetic Fe–Ru couplings can be expected in dilute alloys. The calculations indicate that the contact hyperfine fields of Fe atoms are strongly dependent on the chemical environment as well as on the local symmetry.