Hou Pugeng, Tian Fubo, Li Da, Chu Binhua, Zhao Zhonglong, Liu Bingbing, Cui Tian
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.
J Chem Phys. 2014 Aug 7;141(5):054703. doi: 10.1063/1.4890657.
Motivated by the potential high temperature superconductivity in hydrogen-rich materials, high-pressure structures of ErH3 and HoH3 were studied by using genetic algorithm method. Our calculations indicate that both ErH3 and HoH3 transform from P-3c1 structure to a monoclinic C2/m structure at about 15 GPa, and then transforms into a cubic Fm-3m structure at about 40 GPa. ErH3 and HoH3 adopt the same P6₃/mmc structure with space group P6₃/mmc at above about 220 and 196 GPa, respectively. For ErH3, the P6₃/mmc phase is stable up to at least 300 GPa, while for HoH3, a phase transformation P6₃/mmc → Cmcm occurs at about 216 GPa, and the Cmcm phase is stable up to at least 300 GPa. The P-3c1 ErH3 and HoH3 are calculated to demonstrate non-metallic character, and the other phases are all metallic phases.
受富氢材料中潜在高温超导性的驱动，采用遗传算法研究了ErH₃和HoH₃的高压结构。我们的计算表明，ErH₃和HoH₃在约15 GPa时均从P-3c1结构转变为单斜C2/m结构，然后在约40 GPa时转变为立方Fm-3m结构。ErH₃和HoH₃分别在高于约220 GPa和196 GPa时采用相同的P6₃/mmc空间群的P6₃/mmc结构。对于ErH₃，P6₃/mmc相至少在300 GPa时是稳定的，而对于HoH₃，在约216 GPa时发生P6₃/mmc→Cmcm的相变，并且Cmcm相至少在300 GPa时是稳定的。计算得出P-3c1结构的ErH₃和HoH₃表现出非金属特性，而其他相均为金属相。
