Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866916095044091904 |
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| author | Pozhyvatenko, V. V. |
| author_facet | Pozhyvatenko, V. V. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_09326 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure Pozhyvatenko, V. V. Materials Science 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. |
| title | Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.09326 |