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arXiv · 2401.09326

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

V. V. Pozhyvatenko
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Abstract

The electronic properties as well as the structural characteristics and their pressure 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 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 $\mathrm{SnO}$ and $\mathrm{PbO}$ 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 $\mathrm{InBi}$ 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.

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V. V. Pozhyvatenko. 2024-01-17. Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure. https://doi.org/10.5488/cmp.26.43601

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