Impurity States in Transition Metals

Abstract

The Green's-function technique of Slater and Koster is used to formulate the Hartree-Fock problem for impurities in transition metals. Partial account is taken of the many-band structure of the transition metals and of electron-electron correlation. Application is made to the solution of the self-consistent-field equations in simple cases, to a generalized condition for magnetization of an impurity, to polarization of near-neighbor atoms, to the Knight shift of impurity atoms, and to the occurrence of a magnetic moment as a function of electron concentration for Fe dissolved in the bcc $4d$ transition metals. It is concluded that the effective exchange energies that act to magnetize transition-metal impurities are no greater than 1-2 eV.