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

The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic $B10$-structured compound $\mathrm{I}\mathrm{n}\mathrm{B}\mathrm{i}$ were investigated. It is found that the structural values of $\mathrm{I}\mathrm{n}\mathrm{B}\mathrm{i}$ 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 $\mathrm{S}\mathrm{n}\mathrm{O}$ and $\mathrm{P}\mathrm{b}\mathrm{O}$ 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 $\mathrm{I}\mathrm{n}\mathrm{B}\mathrm{i}$ 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.