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

Enamul Haque; M. Anwar Hossain; Catherine Stampfl

doi:10.1039/c8cp07634k

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arXiv · 1808.06700

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

Enamul Haque·M. Anwar Hossain·Catherine Stampfl

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Abstract

From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=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 $\sigma$-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 MgB$_2$. The other compounds have a low superconducting critical temperature (4-17 K) due to the interaction between $\sigma$-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.

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Enamul Haque, M. Anwar Hossain, Catherine Stampfl. 2018-08-20. First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba). https://doi.org/10.1039/c8cp07634k

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