中国物理B ›› 2012, Vol. 21 ›› Issue (2): 26102-026102.doi: 10.1088/1674-1056/21/2/026102

• PHYSICS OF GASES, PLASMAS, AND ELECTRIC DISCHARGES • 上一篇    下一篇

刘欢欢,刘艳辉   

  • 收稿日期:2011-08-23 修回日期:2011-09-12 出版日期:2012-01-30 发布日期:2012-01-30
  • 通讯作者: 刘艳辉,yhliu@ybu.edu.cn E-mail:yhliu@ybu.edu.cn

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

Liu Huan-Huan(刘欢欢) and Liu Yan-Hui(刘艳辉)†   

  1. Department of Physics, College of Science, Yanbian University, Yanji 133002, China
  • Received:2011-08-23 Revised:2011-09-12 Online:2012-01-30 Published:2012-01-30
  • Contact: Liu Yan-Hui,yhliu@ybu.edu.cn E-mail:yhliu@ybu.edu.cn
  • Supported by:
    Project 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), and the 2007 Cheung Kong Scholars Programme of China (Grant No.IRT0625).

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Abstract: 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.

Key words: InBi, structure prediction phase transitions

中图分类号:  (Crystallographic aspects of phase transformations; pressure effects)

  • 61.50.Ks
61.66.Dk (Alloys ) 81.40.Vw (Pressure treatment)