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

机译:石墨和几层石墨烯的准颗粒分散的紧密结合描述

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摘要

A universal set of third-nearest-neighbor tight-binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of N stacked sp2 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.
机译:提出了一组通用的第三近邻紧密结合(TB)参数,用于计算AB堆叠顺序的N个堆叠的sp2石墨烯层(N = 1…∞)的准粒子(QP)色散。当前的TB参数适合于GW级别的从头算,并且具有通用性,可以使用一组参数来描述整个π“实验”带结构。这对于描述石墨烯层的低能电子传输和高能光学特性都很重要。通过电子-电子相互作用,QP谱带被强烈地重新归一化,与来自密度泛函理论的谱带结构相比,其最近邻平面内和平面外TB参数增加了20%。利用新的TB参数集,我们可以确定费米表面,并评估激子能量,电荷载流子等离激元频率和电导率,这些电导率与最近的角度分辨光发射,光学,电子能量损失和传输测量有关。将这些数量与实验进行比较可以得出很好的一致性。此外,我们讨论了在TB框架中从几层石墨烯到石墨的过渡以及从半金属到金属的过渡。

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