Plane-waves DFT-LDA calculation of the electronic structure and absorption spectrum of Copper

Abstract

We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximation (DFT-LDA), including the study of intraband transitions. We construct norm-conserving pseudopotentials (PPs) including the 3d shell (and optionally the underlying 3s and 3p shells) in the valence, and requiring a relatively small plane-waves basis (60 and 140 Rydbergs cutoff, respectively). As a consequence, these PPs are strongly non-local, yielding to macroscopically wrong results in the absorption spectrum when momentum matrix elements are computed naively. Our results are compared with experimental photoemission, absorption and electron energy loss data, and suggest non trivial self-energy effects in the quasiparticle spectrum of Cu.