金属间化合物
超导电性
相图
拓扑(电路)
晶体结构
晶体结构预测
材料科学
化学物理
相(物质)
结晶学
凝聚态物理
化学
物理
复合材料
有机化学
组合数学
数学
合金
作者
Hongmei Huang,Qiang Zhu,Vladislav A. Blatov,Artem R. Oganov,Xuesong Wei,Peng Jiang,Yan-Ling Li
出处
期刊:Nano Letters
[American Chemical Society]
日期:2023-05-22
卷期号:23 (11): 5012-5018
被引量:4
标识
DOI:10.1021/acs.nanolett.3c00875
摘要
In this work, we determined the phase diagram and electronic properties of the Li-Cs system by using an evolutionary crystal structure prediction algorithm coupled with first-principles calculations. We found that Li-rich compounds are more easily formed in a wide range of pressures, while the only predicted Cs-rich compound LiCs3 is thermodynamically stable at pressures above 359 GPa. A topological analysis of crystal structures concludes that both Li6Cs and Li14Cs have a unique topology that has not been reported in existing intermetallics. Of particular interest is the fact that four Li-rich compounds (Li14Cs, Li8Cs, Li7Cs, and Li6Cs) are found to be superconductors with a high critical temperature (∼54 K for Li8Cs at 380 GPa), due to their peculiar structural topologies and notable charge transfer from Li to Cs atoms. Our results not only extend an in-depth understanding of the high-pressure behavior of intermetallic compounds but also provide a new route to design new superconductors.
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