Ab Initio Investigation of Bi-Rich Bi1-xSbx Alloys

摘要

The atomic and electronic structures of Bi-rich 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.