• 文献标题:   Modification of the electronic structure of graphene by intercalation of iron and silicon atoms
  • 文献类型:   Article
  • 作  者:   PRONIN II, DUNAEVSKII SM, LOBANOVA EY, MIKHAILENKO EK
  • 作者关键词:  
  • 出版物名称:   PHYSICS OF THE SOLID STATE
  • ISSN:   1063-7834 EI 1090-6460
  • 通讯作者地址:   Ioffe Inst
  • 被引频次:   4
  • DOI:   10.1134/S1063783417100298
  • 出版年:   2017

▎ 摘  要

The ab initio calculations of the electronic structure of low-dimensional graphene-iron-nickel and graphene-silicon-iron systems were carried out using the density functional theory. For the graphene-Fe-Ni(111) system, band structures for different spin projections and total densities of valence electrons are determined. The energy position of the Dirac cone caused by the p (z) states of graphene depends weakly on the number of iron layers intercalated into the interlayer gap between nickel and graphene. For the graphene-Si-Fe(111) system, the most advantageous positions of silicon atoms on iron are determined. The intercalation of silicon under graphene leads to a sharp decrease in the interaction of carbon atoms with the substrate and largely restores the electronic properties of free graphene.