Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

H. Peelaers, B. Partoens, M. Giantomassi, T. Rangel, E. Goossens, G. M. Rignanese, X. Gonze, F. M. Peeters

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Starting from fully converged density-functional theory calculations, the quasiparticle corrections are calculated for different sized Si and Ge nanowires using the GW approximation. The effectiveness of recently developed techniques in speeding up the convergence of the quasiparticle calculations is demonstrated. The complete quasiparticle band structures are also obtained using an interpolation technique based on maximallylocalized Wannier functions. From the quasiparticle results, we assess the correctness of the commonly applied scissor-shift correction. Dispersion changes are observed, which are also reflected in changes in the effective band masses calculated taking into account quasiparticle corrections.

Original languageEnglish
Article number045306
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number4
DOIs
Publication statusPublished - 21 Jan 2011
Externally publishedYes

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