B. Delley

Theory of localized magnetic moments in metals I finite cluster approach

Abstract The origin of localized magnetic moments formation in metals is investigated theoretically using a self-consistent local spin density molecular cluster approach. Clusters with up to 55 atoms are employed to describe isolated impurity local moment behavior in the cases of Fe Ag and Fe Pd . Densities of states and spin magnetic moments were determined and compared with results of spectroscopic (notably photoemission) and magnetization measurements, respectively. In the case of a noble metal host, the spin magnetization density is found to be highly localized around the Fe site; the iron moment is ≈ 3.9μ B and the polarization of the host Ag atoms is small. In the case of a transition metal host, the iron moment is ≈ 3.2 μ B but here the strong hybridization of the Fe-3d and Pd-4d states results in a large induced magnetic moment in the host PD metal — in essential agreement with experiment for this giant moment system.

All-electron local density theory of local magnetic moments in metals

Abstract The origin of local magnetic moments in metals is investigated using a local density self-consistent supercell LMTO band method (with up to 27 atoms/cell). Results for Fe Pd agree with saturation magnetization, neutron scattering and hyperfine measurements.