Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene

A. Grüneis, C. Attaccalite, L. Wirtz, H. Shiozawa, R. Saito, T. Pichler, A. Rubio

研究成果: Article査読

219 被引用数 (Scopus)

抄録

A universal set of third-nearest-neighbor tight-binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of N stacked s p2 graphene layers (N=1...∞) with AB stacking sequence. The present TB parameters are fit to ab initio calculations on the GW level and are universal, allowing to describe the whole π "experimental" band structure with one set of parameters. This is important for describing both low-energy electronic transport and high-energy optical properties of graphene layers. The QP bands are strongly renormalized by electron-electron interactions, which results in a 20% increase in the nearest-neighbor in-plane and out-of-plane TB parameters when compared to band structure from density-functional theory. With the new set of TB parameters we determine the Fermi surface and evaluate exciton energies, charge carrier plasmon frequencies, and the conductivities which are relevant for recent angle-resolved photoemission, optical, electron energy loss, and transport measurements. A comparision of these quantitities to experiments yields an excellent agreement. Furthermore we discuss the transition from few-layer graphene to graphite and a semimetal to metal transition in a TB framework.

本文言語English
論文番号205425
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
78
20
DOI
出版ステータスPublished - 2008 11月 19

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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