First-Principles Prediction of Superconductivity in Hole Doping of MgCN2

Hydrogen-based, boron-based, and carbon-based compounds have been the focus of previous investigations in the process of searching for electron–phonon high temperature superconductors. In this paper, the exploration of superconductivity of the hole doping of metal covalent carbon–nitrogen compound MgCN 2 within virtual-crystal approximation treatment is proposed based on first-principles calculations. For the hole-doped Mg 0.9 Li 0.1 CN 2 , the electron–phonon coupling strength λ and the superconducting transition temperature T C are predicted to be 0.66 and 14.4 K, respectively. This shows that the metal covalent carbon–nitrogen compound is a potential candidate for electron–phonon superconducting material.