First-principles prediction of superconductivity in MgB$_3$C$_3$

Truong-Tho Pham; Duc-Long Nguyen

doi:10.1103/PhysRevB.107.134502

paper

First-principles prediction of superconductivity in MgB $_{3}$ C $_{3}$

arXiv:2212.14184 · doi:10.1103/PhysRevB.107.134502

Abstract

From first-principles density functional theory calculations, we propose hexagonal layered MgB $_{3}$ C $_{3}$ as a potential phonon-mediated superconductor at 59 K, which is far higher than the superconductivity of MgB $_{2}$ ( $\approx$ 39 K). The MgB $_{3}$ C $_{3}$ is energetically and dynamically stable at ambient pressure in the \textit{P-62m} hexagonal structure with c/a $\approx$ 0.79 and forms in stacks of honeycomb B-C layers with Mg as a space filler. Band structure calculations indicate that the bands at the Fermi level derive mainly from B and C orbitals in which two $σ$ - and two $π$ bands both contribute to the total density of state. The $π$ bands are found to be strongly couple with out-of-plane acoustic phonon mode, while the $σ$ bands coupled with the in-plane bond-stretching optical E $^{'}$ phonon modes produces a sizable superconductivity in MgB $_{3}$ C $_{3}$ .

First-principles prediction of superconductivity in MgB $_{3}$ C $_{3}$

Abstract

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First-principles prediction of superconductivity in MgB3​C3​

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First-principles prediction of superconductivity in MgB $_{3}$ C $_{3}$