Journal of Jilin University Science Edition

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First Principles Calculation of High Pressure Structureand Superconductivity of Li3S and Li2S

CHEN Hongbin   

  1. College of Biomedical Engineering, Jilin Medical University, Jilin 132013, Jilin Province, China
  • Received:2015-09-08 Online:2016-03-26 Published:2016-03-23
  • Contact: CHEN Hongbin E-mail:15143215955@163.com

Abstract:

Using the first principles method, the author studied the crystal structure, electronic properties and superconductivity of Li3S and Li2S at 0—50 GPa. The results show that Li3S can be synthesized at pressure above 16 GPa from Li2S+Li, and the high pressure phase transition sequence of Li3S is
 P63/m→P63/mmc→Pm-3m. Li3S is metallic, but the electronphonon interaction in Li3S is very weak indicating Li3S is not a superconductor. The predicted high pressure phase transition sequence of Li2S is in agreement with the existing results. Li2S is still not metallization at 50 GPa.

Key words: metal chalcogenides, high pressure, superconductivity, first principle

CLC Number: 

  • O521.1