Citation: Zhongxiong Sun, Haili Song, Mei-Huan Zhao, Yijie Zeng, Man-Rong Li. Structural determination and exotic resistive behaviour of α-RuI3 under high-pressure[J]. Chinese Journal of Structural Chemistry, ;2025, 44(2): 100429. doi: 10.1016/j.cjsc.2024.100429 shu

Structural determination and exotic resistive behaviour of α-RuI3 under high-pressure

In conclusion, we collected selected area electron diffraction patterns from different orientations to fit the lattice parameters. The results demonstrate that α-RuI3 adopts the R-3 space group. Density functional theory calculations were employed to discuss the energy advantage of the 3R and 2H phases under various pressures. The 3R phase shows lower energy than 2H under the synthesized pressure. Moreover, the ΔH-P curves imply that the 2H phase will emerge at approximately 11 GPa. Furthermore, the in-situ pressure-dependent resistance measurements reveal the metallic behaviour up to 25.5 GPa. Upon cooling from room temperature, the resistance first slowly increases and then rapidly increases at low pressure. Above 11.9 GPa, the resistance behaviour undergoes a great change–the resistance initially increases fast, then slightly and almost temperature independent. The calculated electronic structure under high pressure shows semi-metallic behaviour, consistent with the experimental observation. Furthermore, the pressure point, where resistance behaviour dramatically changes, is close to the calculated one when P-31c structure emerges, indicating that the resistance changes may be driven by pressure-induced structure transformation. Our work clarifies the detailed structure of α-RuI3 and gives an in-depth investigation of its electrical transport behaviour under high pressure.
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