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) (a) Top and side view of the buckled honeycomb lattice, in which hopping integrals between atomic orbitals are indicated with . Sublattice A (B) is indicated with red (blue) balls. The lattice vectors a1, a2, and the nearest distances between sublattices δ1, δ2, δ3 are also marked. (b) Sublattice A with its nearest neighbours B’s. (c) Diagram showing definition of buckling angle θ.