Lifetimes of d holes in Cu and Au:: Full-potential LMTO approach -: art. no. 045102

We report on theoretical studies of hole lifetimes in Cu and Au by means of the ab initio all electron full potential linear method of "muffin-tin'' orbitals approach. We find that the momentum-averaged d-hole lifetimes in Cu, Au deviate much less from the lifetimes of holes in free-electron-like s, p bands than it was found in previous ab initio studies. However, at symmetry points L and X and along the X-W direction of the Brillouin zone the differences between the lifetimes of d holes and s, p holes are big. The lifetime of a hole in the top X-5 d state of Cu is in good agreement with the experimental data. The lifetimes for lower d states deviate from experimental results, which we refer to neglecting spin-orbit coupling and interactions described by higher order terms of many-body perturbation theory. We discuss the calculational details responsible for the precision of the lifetime evaluations.