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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 …

Our latest work shows that the same theoretical tools that successfully explain other hydride systems under pressure seem to be at odds with the recently claimed conventional room-temperature superconductivity of carbonaceous sulfur hydride (CSH).  Our published article concludes that (1) the absence of a dominant low-enthalpy stoichiometry and crystal structure in the ternary phase diagram. …

In our most recent work is featured as an Editor suggestion’s in Phys Rev. Materials! In this work, we propose a design scheme to explore potential electrides. The searches start with rare-earth-based ternary halides, then we remove the halogen anions and perform global structure optimization to obtain thermodynamically stable or metastable phases with an excess …

This is an exciting work we have the opportunity to collaborate with experimental colleagues at the University of Osaka. A new layered perovskite-type oxide Ba2RhO4 was synthesized by a high-pressure technique and predicted by our calculations. The crystal and electronic structure were studied by both experimental and computational tools. Structural refinements for powder x-ray diffraction …