UC Berkeley

As the simplest element in nature, unraveling the phase diagram of hydrogen is a primary task for condensed matter physics. As conjectured many decades ago, in the low-temperature and high-pressure part of the phase diagram, solid hydrogen is expected to become metallic with a high superconducting transition temperature. The metallization may occur via band gap closure in the molecular solid or via a transition to the atomic solid. Recently, a few experimental studies pushed the achievable pressures into the 400-500 GPa range. There are strong indications that at some pressure in this range metallization via either of these mechanisms occurs, although there are disagreements between experimental reports. Furthermore, there are multiple good candidate crystal phases that have emerged from recent computational and experimental studies which may be realized in upcoming experiments. Therefore, it is crucial to determine the superconducting properties of these candidate phases. In a recent study, we reported the superconducting properties of theC2/c-24 phase, which we believe to be a strong candidate for metallization via band gap closure (Doganet al2022Phys. Rev. B105L020509). Here, we report the superconducting properties of theCmca-12,Cmca-4 andI4₁/amd-2 phases including the anharmonic effects using a Wannier function-based densek-point andq-point sampling. We find that theCmca-12 phase has a superconducting transition temperature that rises from 86 K at 400 GPa to 212 K at 500 GPa, whereas theCmca-4 andI4₁/amd-2 phases show a less pressure-dependent behavior with theirT_cin the 74-94 K and 307-343 K ranges, respectively. These properties can be used to distinguish between crystal phases in future experiments. Understanding superconductivity in pure hydrogen is also important in the study of high-T_chydrides.