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, rulin...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 CPa 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.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos.11064015,10676011,and 10664005)the National Basic Research Program of China (Grant No.2005CB724400)+1 种基金the Program for 2005 New Century Excellent Talents in University (Grant No.2005CB724400)the 2007 Cheung Kong Scholars Programme of China (Grant No.IRT0625)
文摘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 CPa 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.
