High temperature superconductivity in sulfur and selenium hydrides at high pressure (1501.06336v1)

Abstract: Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a record superconducting critical temperature of 190 K in a hydrogen-sulfur compound at 200 GPa of pressure[1], shows that metallization of hydrogen can be reached at significantly lower pressure by inserting it in the matrix of other elements. In this work we re-investigate the phase diagram and the superconducting properties of the H-S system by means of minima hopping method for structure prediction and Density Functional theory for superconductors. We also show that Se-H has a similar phase diagram as its sulfur counterpart as well as high superconducting critical temperature. We predict SeH3 to exceed 120 K superconductivity at 100 GPa. We show that both SeH3 and SH3, due to the critical temperature and peculiar electronic structure, present rather unusual superconducting properties.