Topological Weyl semimetals in $\mathrm{Bi}$${}_{1-x}$$\mathrm{Sb}$${}_x$ alloys

Abstract

We have investigated the Weyl semimetal (WSM) phases in bismuth antimony ($\mathrm{Bi}$${}_{1-x}$$\mathrm{Sb}$${}_x$) alloys by the combination of atomic composition and arrangement. Via first principles calculations, we have found two WSM states with the Sb concentration of $x=0.5$ and $x=0.83$ with specific inversion symmetry broken elemental arrangement. The Weyl points are close to the Fermi level in both of these two WSM states. Therefore, it has a good opportunity to obtain Weyl points in Bi-Sb alloy. The WSM phase provides a reasonable explanation for the current transport study of BiSb alloy with the violation of Ohm's law [Dongwoo Shin, et al., Nature Materials 16, 1096 (2017)]. This work shows that the topological phases in Bi-Sb alloys depend on both elemental composition and their specific arrangement.