Electronic structure of non-magnetic impurities in Cu

摘要: Using density functional theory the electronic structure of 4d transition metal and sp impurities from third, fourth fifth rows periodic system in a Cu matrix is calculated self-consistently. The authors use local spin approximation Hedin Lundqvist. impurity embedded perfect crystal environment described by single perturbed muffin-tin potential KKR-Green function scheme used previously for other Cu, Ag Al. Results are given states, scattering phase shifts, charges, change states at Fermi level residual resistivity. virtual bound not very Lorentzian-shaped due to rather large d-d interaction bottom d band more similar pure than it was 3d impurities. electronically characterised piling up s or p bonding antibonding both sides energy region gradually shifting lower energies when they filled.