吉林大学学报（理学版）2016，Vol.54Issue(2)：374-377,4.DOI:10.13413/j.cnki.jdxblxb.2016.02.38
Li3S和Li2S高压结构与超导电性的第一性原理计算
First Principles Calculation of High Pressure Structure and Superconductivity of Li3 S and Li2 S
摘要
Abstract
Using the first principles method,the author studied the crystal structure,electronic properties and superconductivity of Li3 S and Li2 S at 0—50 GPa.The results show that Li3 S can be synthesized at pressure above 1 6 GPa from Li2 S+Li,and the high pressure phase transition sequence of Li3 S is P 6 3/m→P 6 3/mmc →Pm-3m.Li3 S is metallic,but the electron-phonon interaction in Li3 S is very weak indicating Li3 S is not a superconductor.The predicted high pressure phase transition sequence of Li2 S is in agreement with the existing results.Li2 S is still not metallization at 50 GPa.关键词
金属硫化物/高压/超导电性/第一性原理Key words
metal chalcogenides/high pressure/superconductivity/first principle分类
数理科学引用本文复制引用
陈洪斌..Li3S和Li2S高压结构与超导电性的第一性原理计算[J].吉林大学学报（理学版）,2016,54(2):374-377,4.基金项目
吉林省教育厅“十二五”科学技术研究项目(批准号:吉教科合字[2012326] （）
吉教科合字[2014545]) （）
