Electronic Structures and Surface States of Topological Insulator Bi$_{1-x}$Sb$_{x}$

Abstract

We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally localized Wannier function (MLWF). From the calculated results, we analyze the topological nature of Bi$_{1-x}$Sb$_x$, and found the followings: (1) pure Bi crystal is topologically trivial; (2) topologically non-trivial 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.