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

作     者：Liu Huan-Huan Liu Yan-Hui 刘欢欢;刘艳辉

作者机构：Department of PhysicsCollege of ScienceYanbian UniversityYanji 133002China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第2期

页      面：393-397页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

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) the Program for 2005 New Century Excellent Talents in University (Grant No.2005CB724400) the 2007 Cheung Kong Scholars Programme of China (Grant No.IRT0625) 

主　　题：InBi structure prediction phase transitions 

摘      要：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.