2009/01/31 by Haijun Zhang, Hai-Jun Zhang, Chao‐Xing Liu +7 · 3 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Chemistry #Combinatorics #Condensed matter physics #Coupling (piping) #Crystallography #Fermi surface #Geometry #Graphene research and applications #Materials science #Mathematics #Phase (matter) #Physics #Quantum mechanics #Superconductivity #Surface (topology) #Surface states #Topological Materials and Phenomena #Topological insulator #Topology (electrical circuits) #Wannier function #cond-mat.mes-hall
paper · pdf · doi:10.1103/physrevb.80.085307
published as Phys. Rev. B 80, 085307 (2009) · 8 pages, 11 figures
arxiv created 2009/03/13 · openalex publication_date 2009/08/13 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We investigate the electronic structures of the alloyed Bi_1\ensuremath-xSbx compounds based on first-principles calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally localized Wannier function. From the calculated results, we analyze the topological nature of Bi_1\ensuremath-xSbx, and found the followings: (1) pure Bi crystal is topologically trivial. (2) Topologically nontrivial phase can be realized by reducing the strength of SOC via Sb doping. (3) The indirect bulk band gap, which is crucial to realize the true bulk insulating phase, can be enhanced by uniaxial pressure along c axis. (4) The calculated surface states can be compared with experimental results, which confirms the topological nature. (5) We predict the spin-resolved Fermi surfaces and showed the vortex structures, which should be examined by future experiments.