First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)

Abstract

From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature, T_c, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B_1g phonon mode gives rise to a larger electron–phonon coupling constant (1.135) and hence high T_c; notably, higher than that of MgB₂. The other compounds have a low superconducting critical temperature (4–17 K) due to the interaction between σ-bonding electrons and low energy phonons (E_2u modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.