Metallization and superconductivity in methane doped by beryllium at low pressure

• Published in: Physical chemistry chemical physics : PCCP 2020, Vol.22 (3), p.169-177
• Main Authors: Lv, Hai-Yan, Zhang, Si-Yuan, Li, Meng-Hu, Hai, Yu-Long, Lu, Ning, Li, Wen-Jie, Zhong, Guo-Hua
• Format: Article
• Language: English
• Subjects: Beryllium; Charge transfer; First principles; High temperature; Low pressure; Metallizing; Methane; Superconductivity
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c9cp06008a

As one of the simplest hydrocarbons, methane (CH 4 ) has great potential in the research of superconductors. However, the metallization of CH 4 has been an issue for a long time. Here, we report the structure, metallization, and superconductivity of CH 4 doped by Be at low pressures, based on first-principles calculations. The result shows that the thermodynamically stable BeCH 4 with P 1&cmb.macr; space-group can transform into a metal at ambient pressure. This ternary hydride BeCH 4 exhibits a superconductivity of ∼6 K below 25.6 GPa. Interestingly, the superconducting critical temperature of BeCH 4 can reach ∼30 K at 80 GPa in the form of an a- P 1 space-group phase. The charge transfer from Be to CH 4 molecules plays an important role in the superconductivity. Our results present a novel way to realize the metallization of methane at relative pressures and indicate that the doped methane is a potential candidate for seeking high temperature and low pressure superconductivity. Solid methane doped by beryllium is superconducting at low pressures and its critical temperature can reach 30 K.