A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Copper

Abstract

An ab initio calculation carried out to investigate the electronic structure of an impurity atom of non-transition element in Cu. The present calculation leads to the initial increase of the coefficient of the linear term in the capacity, γ, of Cu-based alloy with addition of polyvalent non-transition elements. The observed soft X-ray K β emission spectra for impurities of Al and Si in Cu, Ni and Fe can be explained by using the calculated local density of states with p symmetry at the impurity site. A brief discussion is also given for the L 2,3 emission spectra. The Knight shift and T 1 of NMR of an impurity atom in Cu are calculated and compared with experimental results.