半金属InBi的结构与电子性质研究：具有电子结构特殊性的化合物的第一性原理计算
Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
AI总结：
本文通过第一性原理计算研究半金属InBi的结构与电子性质，揭示其B10结构下能带特殊性导致计算精度偏低，并提出考虑布里渊区高对称点处补偿半金属条件畸变以改善与实验的一致性。
摘要：
研究了具有B10结构的半金属化合物InBi的电子性质、结构特征及其压力依赖性。研究发现，第一性原理计算得到的InBi结构值与实验值的符合程度，比其他具有立方B3和B2结构的重III-V族磷族化合物，以及具有相同B10结构的IV-VI族化合物SnO和PbO更差。第一性原理计算精度较低是InBi固有的能带结构特殊性的结果，而这种特殊性在上述所有其他化合物中均未观察到。为了改善与实验的一致性，建议考虑在布里渊区高对称点处补偿半金属条件的畸变，电子口袋和空穴口袋正位于这些高对称点。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
