Calculation for a Cu(001) surface with an impurity atom

I use a self-consistent electronic structure calculation to study the system of Cu(001) that has an impurity atom replacing one of the surface Cu atoms. The calculation makes use of the tight-binding linear muffin-tin Orbitals (TB-LMTO) and is carried out in real space. I am able to derive the spin-polarized local densities of states for the impurity Cr and Fe respectively, which have peaks below the Fermi level. Charge transfers between the impurities and their neighbors also result in different distributions of magnetic moments for the two impurity systems, with the Cr having approximately 0.5μ_B and the Fe atom having a negligible magnetic moment.