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

TL;DR

This study uses DMFT to analyze how varying the ratio of hydrogen to lanthanide affects the properties of lanthanide hydrides, aiming to inform future superhydride research and structural predictions.

Contribution

It provides a comparative analysis of lanthanide hydrides with different hydrogen ratios using DMFT, enhancing understanding of their electronic properties and superconductivity potential.

Findings

Higher f character at the Fermi level correlates with increased superconducting temperature.

Different hydrogen ratios significantly influence the electronic structure of lanthanide hydrides.

The study offers insights for structural predictions and material design in high-temperature superconductors.

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 attracted great interest. Attempts to investigate the effects of different compositions of lanthanide hydrogen-rich materials are ongoing, with predictions and experimental studies in recent years having shown that substances such as LaH 10 , CeH 9 , and LaH 16 exhibit extremely high superconducting temperatures between 150-250 GPa. In particular, researchers have noted that in those materials an increase in the f character at the Fermi level leads to an increase in the superconducting temperature. Here, we further elaborate on the effect of the ratios of lanthanide to hydrogen in these substances with the aim to bring 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 DMFT method, and provide ideas for later structural predictions and material property studies.