超导电性
石墨烯
碳化物
联轴节(管道)
原子轨道
声子
材料科学
镁
环境压力
凝聚态物理
相(物质)
碳纤维
电子
结晶学
化学物理
纳米技术
化学
物理
热力学
冶金
复合材料
复合数
有机化学
量子力学
作者
Sooran Kim,Kyoo Kim,Jahyun Koo,Hoonkyung Lee,B. I. Min,Duck Young Kim
标识
DOI:10.1038/s41598-019-56497-6
摘要
Abstract Crystal structure prediction and in silico physical property observations guide experimental synthesis in high-pressure research. Here, we used magnesium carbides as a representative example of computational high-pressure studies. We predicted various compositions of Mg–C compounds up to 150 GPa and successfully reproduced previous experimental results. Interestingly, our proposed MgC 2 at high pressure >7 GPa consists of extended carbon bonds, one-dimensional graphene layers, and Mg atomic layers, which provides a good platform to study superconductivity of metal intercalated graphene nano-ribbons. We found that this new phase of MgC 2 could be recovered to ambient pressure and exhibited a strong electron-phonon coupling (EPC) strength of 0.6 whose corresponding superconductivity transition temperature reached 15 K. The EPC originated from the cooperation of the out-of-plane and the in-plane phonon modes. The geometry confinement and the hybridization between the Mg s and C p z orbitals significantly affect the coupling of phonon modes and electrons. These results show the importance of the high-pressure route to the synthesis of novel functional materials, which can promote the search for new phases of carbon-based superconductors.
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