• 文献标题:   Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet
  • 文献类型:   Article
  • 作  者:   ZHANG HJ, LI YF, HOU JH, DU AJ, CHEN ZF
  • 作者关键词:   dirac, fermion, feb2, density functional theory
  • 出版物名称:   NANO LETTERS
  • ISSN:   1530-6984 EI 1530-6992
  • 通讯作者地址:   Univ Puerto Rico
  • 被引频次:   79
  • DOI:   10.1021/acs.nanolett.6b02335
  • 出版年:   2016

▎ 摘  要

By introducing the commonly utilized Fe atoms into a two-dimensional (2D) honeycomb. boron network, we theoretically designed a new Dirac material of FeB2 monolayer with a Fermi velocity in the same order of graphene. The electron transfer from Fe atoms to B networks not only effectively stabilizes the FeB2 networks but also leads to the strong interaction between the Fe and E atoms. The Dirac state in FeB2 system primarily arises from the Fe d orbitals and hybridized orbital from Fe-d and B-p states. The newly predicted FeB2 monolayer has excellent dynamic and thermal-stabilities and:is also the global minimurn of 2D FeB2 system, implying its experimental feasibility. Our results are beneficial to further uncovering the mechanism of the Dirac cones and providing a feasible strategy for Dirac materials,design.