Pressure dependence of superconducting behavior of solid Br and I: A first-principles study

Based on the first-principles calculations, this study employs the HSE06 functional for the first time to understand the high-pressure behavior of diatomic molecular crystal bromine and iodine. It meticulously replicates the metallization process of iodine and bromine from aspects including bond length, charge density, band structure, and density of states. Furthermore, we also investigate the pressure-dependent superconducting properties of monoatomic phases of bromine and iodine, probing into the reasons behind the discrepancies in T_c values among different phases.