Dirac states from px,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study*

Project supported by the National Key Research and Development Projects of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61390501), the Science Fund from the Chinese Academy of Sciences (Grant No. XDPB0601), and the US Army Research Office.

Song Shi-Ru1, 2, Yang Ji-Hui3, †, Du Shi-Xuan1, 2, ‡, Gao Hong-Jun1, 2, Yakobson Boris I3
       

(color online) Band structures of px,y-orbital Dirac states for the unbuckled case with different choices of hopping integrals of Vppπ and Vppσ: (a) Vppπ = 0.33 eV and Vppσ = −0.97 eV; (b) Vppπ = 1.30 eV and Vppσ = 0.00 eV; (c) Vppπ = 0.00 eV and Vppσ = −1.30 eV. Note that, the flat bands appear when Vppπ = 0 or Vppσ = 0.