类似钻石的BC3阶段的超导性:第一原则调查 (Superconductivity in Diamond-like BC3 Phase: A First-principles Investigation)

Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic constants, electronic band structure, and density of states (DOS). Full phonon frequencies, electron-phonon coupling constant and possible superconducting Tc of the metallic phase with tetragonal symmetry (t-BC3, space group P-42m) have for the first time been investigated at 5 and 10 GPa. The calculated electron-phonon coupling (0.67) and the logarithmically-averaged frequency (862 cm-1) show superconductivity for the undoped t-BC3 with Tc = 20 K at 5 GPa, which decreases to 17.5 K at 10 GPa. Keywords: Superhard BC3, Band structure, Phonon spectra, Superconductivity PACS: 62.20.-x, 71.15.Mb, 74.10.+v, 74.20.Pq, 74.25.Kc

翻译：来自立方钻石结构的超硬材料BC3 可能的两个阶段由使用通用梯度近似(GGA)的初始假冒潜在密度功能法调查。我们计算了它们的弹性常数、电子波段结构和国家密度(DOS)。全光频率、电子-光电相联常数和可能的超导导电(T-BC3,空间组P-42m),首次在5和10千兆帕进行了调查。计算的电子-光电相联(0.67)和对数平均频率(862厘米-1)显示以Tc=20K = 5千兆帕解除的t-BC3的超导力。关键词:超级硬BC3,波段结构,Phonon光谱,超导性PACS:62.20.x,71.15.Mb,74.10.+v,74.20.Pq,74.25.Kc。