Indeed, during the last few decades, this perspective has been realized through the experimental synthesis of novel low-dimensional carbon systems such as carbon nanotubes, fullerenes, and graphenes. It is even considered as the most promising platform for emergent energy materials, which might be able to replace the current main player, silicon, in the near future. 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.Ĭarbon has attracted much attention as a key element of contemporary science and technology. The geometry confinement and the hybridization between the Mg s and C p z orbitals significantly affect the coupling of phonon modes and electrons. The EPC originated from the cooperation of the out-of-plane and the in-plane phonon modes. 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. 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 predicted various compositions of Mg–C compounds up to 150 GPa and successfully reproduced previous experimental results.
Here, we used magnesium carbides as a representative example of computational high-pressure studies. Crystal structure prediction and in silico physical property observations guide experimental synthesis in high-pressure research.
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