Ab Initio Investigation of Bi-Rich Bi1–x Sb x Alloys

Abstract

The atomic and electronic structures of Bi-rich \({Bi_{1 - x} Sb_{x}}\) alloys are investigated via ab initio simulation methods. The structural parameters in terms of rhombohedral and hexagonal lattice description as well as density of states (DOS) characteristics as a function of concentration are presented. We show that nonlinearities in the lattice parameters are directly correlated with anomalous transport behavior in available experiments at concentrations less than 5%. The orbital and site projected DOS enable the analysis of relevant contributions from the different atoms. Our calculations also show that the spin–orbit coupling is crucial for the properties of these alloys.