Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper

2001/08/31 by Andrea Marini, Giovanni Onida, Rodolfo Del Sole · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Surface and Thin Film Phenomena #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.64.195125

published as Phys. Rev. B 64, 195125 (2001) · 10 pages, 8 figures embedded in the text, 5 tables at the end. In print on Phys. Rev. B

arxiv created 2001/08/31 · openalex publication_date 2001/10/22 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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, 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.

Citations

• Special points for Brillouin-zone integrations
• Self-interaction correction to density-functional approximations for many-electron systems
• Explicit local exchange-correlation potentials
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

Cited by

• Substrate effects in the magneto-optical second-harmonic generation from first principles: Fe/Cu(001)
• Quasiparticle Electronic Structure of Copper in theGWApproximation