Study of the structural and electronic properties of semimetallic In Bi: first-principles calculation of compound with peculiarities of the electronic structure

Abstract

The electronic properties as well as the structural characteristics and their pressure dependence of the semimetallic 𝐵10-structured compound InBi were investigated. It is found that the structural values of InBi calculated in the first-principles calculations reproduce the experimental values worse than those for other heavy III–V pnictides, which are characterized by cubic 𝐵3 and 𝐵2 structures, as well as for IV–VI compounds SnO and PbO having the same 𝐵10 structure. The low accuracy of the first-principles calculations is a consequence of the peculiarities of the band structure inherent to InBi and not observed in all the other above-mentioned compounds. To improve the agreement with the experiment, it is proposed to take into account the distortion of the compensated half-metal condition at the highly symmetric points of the Brillouin zone, where the electronic and hole pockets are located.