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The high pressure phases of HBr are explored with an ab initio crystalstructure search. By taking into account the contribution of zero-point energy(ZPE), we find that the P4/nmm phase of HBr is thermodynamically stable in thepressure range from 150 to 200 GPa. The superconducting critical temperature(Tc) of P4/nmm HBr is evaluated to be around 73 K at 170 GPa, which is thehighest record so far among binary halogen hydrides. Its Tc can be furtherraised to around 95K under 170 GPa if half of the bromine atoms in the P4/nmmHBr are substituted by the lighter chlorine atoms. Our study shows that, inaddition to lower mass, higher coordination number, shorter bonds, and morehighly symmetric environment for the hydrogen atoms are important factors toenhance the superconductivity in hydrides.

High temperature superconducting phase of HBr under pressure predicted by first-principles calculations