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 structure of (a) BiH and (b) SbH under different strains Δa/a: 20%, 40%, 60%. The px,y-orbital bands are isolated from s and pz bands. The symmetric feature of bands with respect to fermi level becomes clearer, when strains increase. A four-orbital model becomes more accurate for the structure under big strains.