Exploring the Effect of the Number of Hydrogen Atoms on the Properties of Lanthanide Hydrides by DMFT

Abstract

Lanthanide hydrogen-rich materials have long been considered as one of the candidates with high-temperature superconducting properties in condensed matter physics, and have been a popular topic of research. Attempts to investigate the effects of different compositions of lanthanide hydrogen-rich materials are ongoing, with predictions and experimental studies in recent years showing that substances such as LaH10, CeH9, and LaH16 exhibit extremely high superconducting temperatures between 150–250 GPa. In particular, researchers have noted that, in those materials, a rise in the f orbit character at the Fermi level combined with the presence of hydrogen vibration modes at the same low energy scale will lead to an increase in the superconducting transition temperature. Here, we further elaborate on the effect of the ratios of lanthanide to hydrogen in these substances with the aim of bringing more clarity to the study of superhydrides in these extreme cases by comparing a variety of lanthanide hydrogen-rich materials with different ratios using the dynamical mean-field theory (DMFT) method, and provide ideas for later structural predictions and material property studies.