High-pressure structures of InBi predicted by particle swarm optimization algorithm

We extensively explore the high-pressure structures of InBi by using a newly developed particle swarm optimization algorithm. An orthorhombic Imma structure is discovered to be stable from 43.7 GPa to 107.9 GPa, ruling out the previously speculated cubic structure. Further increasing the pressure, we find a tetragonal P4/nmm structure which is energetically more favourable from 107.9 GPa to 200 GPa. Especially, the tetragonal P4/nmm structure is known to occur at high pressure in the structures of ZnO and MgTe. We also predict this structure to be a high-pressure structure of ZnTe. Thus the tetragonal P4/nmm structure may be a universal high-pressure structure of the Ⅱ-Ⅵ and the Ⅲ-Ⅴ compounds.