2023/11/29 by Heejung Kim, Ina Park, Kim, Heejung +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Hydrogen Storage and Materials #Inorganic Fluorides and Related Compounds #Superconductivity (cond-mat.supr-con)
paper · pdf · doi:10.48550/arxiv.2311.17328
openalex publication_date 2023/11/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature (TC) superconductivity under high pressure. Hydrogen atoms pose challenges in experiments as they are nearly invisible, and they are considered within ideal crystalline structures in theoretical predictions, which hampers research on the formation of meta-stable hydrides. Here, we propose pressure-induced hydrogen migration from tetrahedral site (T) to octahedral site (O),forming LaHxOH2-xT in cubic LaH2.Under decompression, it retains HxO occupancy, and is dynamically stable even at ambient pressure, enabling a synthesis route of metastable dihydrides via compression-decompression process. We predict that the electron phonon coupling strength of LaHxOH2-xT is enhanced with increasing x, and the associated TC reaches up to 10.8 K at ambient pressure. Furthermore, we calculated stoichiometric hydrogen migration threshold pressure (PC) for various lanthanides dihydrides (RH2, where R=Y, Sc, Nd, and Lu), and found an inversely linear relation between PC and ionic radii of R. We propose that the highest TC in the face-centered-cubic dihydride system can be realized by optimizing the O/T-site occupancies.