A first-principles real-space approach was used to investigate the electronic structure and magnetic behavior of interstitial Fe in divalent hosts. The dependence of the local moment upon lattice relaxation around the impurity was obtained, and was compared with that of interstitial Fe in trivalent and tetravalent hosts (Zr, Y, Sc, Ti). The trends which were obtained for local moment formation at the impurity site were in agreement with experimental time-differential perturbed angular distribution γ-ray observations.

Magnetic Behavior of Interstitial Fe Impurities in Divalent Ca, Sr and Yb Hosts. L.A.De Mello, S.Frota-Pessôa: Physical Review B, 2000, 61[2], 1173-80