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The electronic properties as well as the structural characteristics and theirpressure dependence of the semi-metallic $B10$-structured compound$\mathrm{InBi}$ were investigated. It is found that the structural values of$\mathrm{InBi}$ calculated in the first-principles calculations reproduce theexperimental values worse than those for other heavy III-V pnictides, which arecharacterized by cubic $B3$ and $B2$ structures, as well as for IV-VI compounds$\mathrm{SnO}$ and $\mathrm{PbO}$ having the same $B10$ structure. The lowaccuracy of the first-principles calculations is a consequence of thepeculiarities of the band structure inherent to $\mathrm{InBi}$ and notobserved in all the other above-mentioned compounds. To improve the agreementwith the experiment, it is proposed to take into account the distortion of thecompensated half-metal condition at the highly symmetric points of theBrillouin zone, where the electronic and hole pockets are located.

condensed matter physics

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