Stable structures and superconductivity of an At-H system at high pressure

The phase diagram, electronic properties and superconductivity of an At-H system at high pressure are investigated through first principles calculation considering the effect of spin-orbit coupling (SOC). The Cmcm-AtH2, Pnma-AtH2, P6/mmm-AtH4, and Cmmm-AtH4 phases are uncovered above 50 GPa. Metallization is realized at 50 GPa for AtH2 and 60 GPa for AtH4, with Tc values of approximately 5-10 K and 30-50 K, respectively. In P6/mmm-AtH4, phonon softening induced by Fermi surface nesting occurs as the pressure increases, which is closely related to the structural phase transition of P6/mmm → Cmmm and plays a crucial role in the superconductivity of the P6/mmm phase. In addition, the spin-orbit coupling effect considerably influences the energy of ground states, pressure points of phase transitions, electronic structures, and even the electron-phonon coupling of the At-H system. Such an influence may also occur in other heavy atomic hydrides.