MAGNETISM OF FE IMPURITIES IN ALKALINE-EARTH METALS AND AL

First-principles electronic-structure calculations were performed for embedded clusters representing an Fe impurity in the metal hosts Be, Mg, Ca, Sr, and Al. The discrete-variational method was employed in the framework of local-spin-density theory. BeFe was found to be nonmagnetic, as well as AlFe, this last if local relaxation is taken into account. For Fe in the other alkaline-earth metals, local magnetic moments > 2-mu(B) were encountered. Mechanisms leading to moment stability or moment quenching are discussed. The contact hyperfine field at the Fe nucleus in CaFe was calculated, and a small positive value was found. Magnetic susceptibilities were estimated employing the virtual-bound-state model, with parameters derived from the calculations.