Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
arXiv:2201.00130 · doi:10.1021/acs.jpcc.1c10976
Abstract
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing one-dimensional chains, two-dimensional sheets based on S-H or S-P-H square lattices as well as S-H or P-H honeycombs, and cage-like structures. Some of the cage-like structures could be derived from doping the high-pressure high-temperature superconducting HS phase with phosphorous. Most of the discovered compounds were metallic, however those derived from HS lattices with low levels of P-doping were predicted to possess the highest superconducting critical temperatures (s). The propensity for phosphorous to assume octahedral coordination, as well as the similar radii of sulfur and phosphorous are key to maintaining a high density of states at the Fermi level in SPH, whose was estimated to be similar to that of HS at 200~GPa.
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