Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation

Abstract

We investigate the lifetime of d holes in copper within a first-principles (formula presented) approximation. At the (formula presented) level the lifetime of the topmost d bands are in agreement with the experimental results and are four times smaller than those obtained in the “on-shell” calculations commonly used in literature. The theoretical lifetimes and band structure, however, worsen when further iterative steps of self-consistency are included in the calculation, pointing to a delicate interplay between self-consistency and the inclusion of vertex corrections. We show that the (formula presented) success in the lifetimes calculation is due to the opening of “intraband” decay channels that disappear at self-consistency. © 2002 The American Physical Society.