Abstract
Rare-earth polyhydrides formed under pressure are promising conventional superconductors, with the critical temperature in compressed almost reaching room temperature. Here, we report a systematic computational investigation of the structural and superconducting properties of rare-earth (RE) polyhydrides formed under pressure across the whole lanthanide series. Analyses of the electronic and dynamical properties and electron-phonon coupling interaction for the most hydrogen-rich hydrides () that can be stabilized below 400 GPa show that enhanced correlates with a high density of H states and low number of RE states at the Fermi level. In addition to previously predicted and measured and , we suggest and as additional potential high- superconducters. They form a “second island” of high- superconductivity amongst the late lanthanide polyhydrides, with an estimated of 102 K for at 250 GPa.
- Received 26 August 2020
- Revised 7 October 2020
- Accepted 9 October 2020
DOI:https://doi.org/10.1103/PhysRevB.102.144524
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