3d transition-metal impurities in aluminum

We report the electronic and magnetic structures and the density of states of 3d transition-metal impurities, from vanadium to nickel, in a fee aluminum matrix. The free clusters Al-19 and Al-18 M, where M stands for V, Cr, Fe, Co, and Ni, have been studied at a lattice constant of 7.635 a.u. Our ab initio, all-electron, and self-consistent calculations utilized a local density potential and symmetrized Gaussian basis functions. A net and substantial spin polarization of the Al atoms surrounding the impurity is found in all cases except for Cr. Local moments greater than 1 mu(B) exist on Cr and Mn impurities. While the cluster moment is zero for Al18Fe, local moments of 0.008 mu(B) and 0.14 mu g are found on the iron impurity, indicating multiple spin states. We reproduce the experimentally found maximum d influence at the Fermi level for chromium.