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) Bi (a) py and (b) px orbital projected electronic band structure for the BiH buckled monolayers from first-principles calculations. Sb (c) py and (d) px orbital projected electronic band structure for the SbH buckled monolayers from first-principles calculations. Fermi energy is set to be zero. Symbol (colored dots) size is proportional to the contribution of the corresponding state. Red dots are for the Bi or Sb py orbitals and green dots for the Bi or Sb px orbitals. Note that the four bands near the Fermi level are mostly from the px and py orbitals.