Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose SmH2 with a layered hexagonal structure in the P6/mmm space group and SmH6 with hydrogen clathrate structures in the Im-3m space group as theoretically stable phases of samarium hydrides at a wide range of pressures centered around 200 GPa. We further combine the first-principles methods of density functional theory and dynamical mean-field theory to explore many-body correlations in samarium hydrides, reporting electron and phonon dispersions and densities of states, and also evaluate the electron-phonon driven superconductivity to investigate low critical temperatures at 200 GPa.
@article{arxiv.2208.01577,
title = {Computational prediction of samarium hydride at megabar pressure},
author = {Zelong Zhao and Siyu Chen and Bartomeu Monserrat and Evgeny Plekhanov and Cedric Weber},
journal= {arXiv preprint arXiv:2208.01577},
year = {2023}
}