2022/01/06 by Moritz Gubler, José A. Flores‐Livas, Anton Kozhevnikov +1 · 2 citations
Physics and Astronomy · Earth and Planetary Sciences · Materials Science · Chemistry · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #Machine Learning in Materials Science #Stoichiometry #Superconductivity #Materials science #Sulfur #Electronic structure #Hydride #Doping #Maxima and minima #Decomposition #Enthalpy #Density of states #Condensed matter physics #Physical chemistry #Thermodynamics #Metal #Physics #Chemistry #Organic chemistry #Metallurgy
paper · doi:10.1103/physrevmaterials.6.014801
openalex created_date 2021/09/27 · openalex publication_date 2022/01/06 · openalex updated_date 2026/08/05
To elucidate the geometric structure of the putative room-temperature superconductor, carbonaceous sulfur hydride (C-S-H), at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 GPa. Using the minima hopping structure prediction method coupled to the GPU-accelerated sirius library, more than 17 000 local minima with different stoichiometries in large simulation cells were investigated. Only 24 stoichiometries are favorable against elemental decomposition, and all of them are carbon-doped H3S crystals. The absence of van Hove singularities or similar peaks in the electronic density of states of more than 3000 candidate phases rules out conventional superconductivity in C-S-H at room temperature.