Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper - art. no. 195125

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, including the study of intraband transitio ns. We construct norm-conserving pseudopotentials (PP's) including the 3d s hell (and optionally the underlying 3s and 3p shells) in the valence and re quiring a relatively small plane-wave basis (60 and 140 Ry cutoff, respecti vely). As a consequence, these PP's are strongly nonlocal, yielding macrosc opically wrong results in the absorption spectrum when momentum matrix elem ents are computed naively. Our results are compared with experimental photo emission, absorption, and electron energy loss data, and suggest nontrivial self-energy effects in the quasiparticle spectrum of Cu.