부산대학교 도서관

To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 gigapascals. Using the minima hopping structure prediction method coupled to the GPU accelerated Sirius library, more than 17,000 local minima with different stochiometries in large simulation cells were investigated. Only 24 stochiometries are favourable against elemental decomposition, all of them are carbon doped H$_3$S crystals. The absence of van Hove singularities or similar peaks in the electronic density of states of more than 3.000 candidate phases rules out conventional superconductivity in C-S-H at room-temperature.