Study of the structural and electronic properties of semimetallic InBi: 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 semi-metallic 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.