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 transitions. We construct norm-conserving pseudopotentials (PP's) including the 3d shell (and optionally the underlying 3s and 3p shells) in the valence and requiring a relatively small plane-wave basis (60 and 140 Ry cutoff, respectively). As a consequence, these PP's are strongly nonlocal, yielding 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 nontrivial self-energy effects in the quasiparticle spectrum of Cu.
Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper / A. Marini, G. Onida, R. Del Sole. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 64:19(2001), pp. 195125.195125.1-195125.195125.9.
|Titolo:||Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper|
|Settore Scientifico Disciplinare:||Settore FIS/03 - Fisica della Materia|
|Data di pubblicazione:||2001|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1103/PhysRevB.64.195125|
|Appare nelle tipologie:||01 - Articolo su periodico|