Metallization and superconductivity in methane doped by beryllium at low pressure

Abstract

As one of the simplest hydrocarbons, methane (CH₄) has great potential in the research of superconductors. However, the metallization of CH₄ has been an issue for a long time. Here, we report the structure, metallization, and superconductivity of CH₄ doped by Be at low pressures, based on first-principles calculations. The result shows that the thermodynamically stable BeCH₄ with P space-group can transform into a metal at ambient pressure. This ternary hydride BeCH₄ exhibits a superconductivity of ∼6 K below 25.6 GPa. Interestingly, the superconducting critical temperature of BeCH₄ can reach ∼30 K at 80 GPa in the form of an a-P1 space-group phase. The charge transfer from Be to CH₄ 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.