论文标题
MGB $ _3 $ C $ _3 $的第一原理预测超导性
First-principles prediction of superconductivity in MgB$_3$C$_3$
论文作者
论文摘要
从第一原理密度功能理论计算中，我们提出了六角分层MGB $ _3 $ _3 $作为59 K处的潜在声子介导的超导体，远高于MGB $ _2 $（$ 39 K）的超导率。 MGB $ _3 $ c $ _3 $在\ textit {p-62m}中的环境压力上稳定，c/a $ \ $ \ $ \ $ 0.79，并在MG的蜂蜜B-C层中形成，并以MG作为空间填充物形成。频带结构计算表明，费米级的频段主要源自B和C轨道，其中两个$σ$ - 和两个$π$频段都促进了状态的总密度。 $π$频段被认为是与平面外声音子模式的强烈夫妻，而$σ$ bands与平面内债券脱离光学e $^{\ prime} $ phonon模式相结合，产生了MGB $ _3 $ c $ c $ c $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $。
From first-principles density functional theory calculations, we propose hexagonal layered MgB$_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$^{\prime} $ phonon modes produces a sizable superconductivity in MgB$_3$C$_3$.
