• 文献标题:   Ab initio quasiparticle band structure of ABA and ABC-stacked graphene trilayers
  • 文献类型:   Article
  • 作  者:   MENEZES MG, CAPAZ RB, LOUIE SG
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Univ Fed Rio de Janeiro
  • 被引频次:   15
  • DOI:   10.1103/PhysRevB.89.035431
  • 出版年:   2014

▎ 摘  要

We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density-functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit the DFT and GW pi bands to a low-energy tight-binding model, which is found to reproduce very well the observed features near the K point. The values of the extracted hopping parameters are reported and compared with available theoretical and experimental data. For both stackings, the self-energy corrections lead to a renormalization of the Fermi velocity, an effect also observed in previous calculations on monolayer graphene. They also increase the separation between the higher-energy bands, which is proportional to the nearest-neighbor interlayer hopping parameter gamma(1). Both features are brought to closer agreement with experiment through the self-energy corrections. Finally, other effects, such as trigonal warping, electron-hole asymmetry, and energy gaps, are discussed in terms of the associated parameters.