Predicted High-Pressure Hot Superconductivity in LiCaH and LiCaH Phases that Resemble the Type-II Clathrate Structure
arXiv:2405.18544 · doi:10.1021/acs.chemmater.4c01472
Abstract
High-temperature high-pressure superconducting hydrides are typically characterized by cage-like hydrogenic lattices filled with electropositive metal atoms. Here, density functional theory based evolutionary crystal structure searches find two phases that possess these geometric features and are related to the Type-II clathrate structure. In these LiCaH and LiCaH phases the calcium atom occupies the larger cage and the lithium atom the smaller one. The highest superconducting critical temperatures predicted within the isotropic Eliashberg formalism, 330~K at 350~GPa for LiCaH and 370~K at 300~GPa for LiCaH, suggest these structures fall in the class of high-energy-density quantum materials known as hot superconductors. As pressure is lowered the cage-like lattices distort with the emergence of quasimolecular hydrogenic motifs; nonetheless LiCaH is predicted to be superconducting down to 160~GPa at 205~K.
arXiv comment35 pages, 5 figures
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